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C1=CCCCC1
C1=CCCCC1
Optimized 10
C1=CCCCCC=CCCCC1
C12H20
MolWeight164.16
TPSA0.0
logP5.47
QED0.47
SAscore2.69
Similarity0.5
C1=CCCCCC=CCCCCC=C1
C14H22
MolWeight190.17
TPSA0.0
logP5.98
QED0.48
SAscore2.97
Similarity0.43
C1=CCCCCC=CCCCCC=CCCCC1
C18H30
MolWeight246.23
TPSA0.0
logP7.64
QED0.44
SAscore2.56
Similarity0.33
C1=CCCCCC=CNCCCCC=CCCCC1
C18H31N
MolWeight261.25
TPSA12.03
logP6.57
QED0.57
SAscore3.39
Similarity0.32
C1=CCCCC(C2=CCCCC2C2CC2)C=CCCCC1
C21H32
MolWeight284.25
TPSA0.0
logP7.42
QED0.5
SAscore4.24
Similarity0.29
O=C1CCCCC=CCCCCC=CCCCCC=CN1
C19H31NO
MolWeight289.24
TPSA29.1
logP5.78
QED0.59
SAscore3.45
Similarity0.29
N=C1C=CCCCCC=CCCCCC=CCCCCC=C1
C21H33N
MolWeight299.26
TPSA23.85
logP7.65
QED0.47
SAscore3.37
Similarity0.28
NC1C=CCCCCC=CCCCCC=CCCCCC=C1
C21H35N
MolWeight301.28
TPSA26.02
logP7.32
QED0.53
SAscore3.32
Similarity0.28
C1=CCCCCC=C2N=N/C2=C/CCCCC=CCCCC1
C20H30N2
MolWeight298.24
TPSA24.72
logP7.66
QED0.43
SAscore3.57
Similarity0.27
C=CC1CCCC=CCCCCC=CCCCCC(=O)NCC1
C21H35NO
MolWeight317.27
TPSA29.1
logP5.72
QED0.62
SAscore3.82
Similarity0.27
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)82.08
???
Molecular Refractivity (MR)27.61
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Volume101.14
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Density0.81
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Check Acidbase
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nHA0
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nHD0
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nRot0
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nRing1
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MaxRing6
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nHet0
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fChar0
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nRig6
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Flexibility0.0
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Stereo Centers0
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TPSA0.0
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logS-2.471
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logP2.679
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Medicinal Chemistry
QED0.39
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SAscore2.42
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SCscore1.236
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Fsp30.67
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NPscore0.69
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.696
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MDCK Permeability-0.0
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Pgp-inhibitor--
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Pgp-substrate+++
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HIA+++
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F20%++
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F30%---
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Distribution
PPB57.763%
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VD1.367
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BBB Penetration+++
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Fu63.139%
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Metabolism
CYP1A2 inhibitor---
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CYP1A2 substrate---
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CYP2C9 inhibitor---
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CYP2C9 substrate+++
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CYP3A4 inhibitor---
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CYP3A4 substrate---
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Excretion
CL3.289
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T1/20.017
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Toxicity
hERG Blockers---
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H-HT++
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DILI+++
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AMES Toxicity---
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FDAMDD+++
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Skin Sensitization+++
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Carcinogencity---
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Eye Corrosion+++
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Eye Irritation+++
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Environmental Toxicity
Bioconcentration Factors1.397
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IGC50-1.047
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LC50FM3.466
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LC50DM2.851
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Tox21 Pathway
NR-AR---
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NR-AR-LBD---
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NR-AhR---
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NR-Aromatase---
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NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
???
SR-ATAD5---
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SR-HSE---
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SR-MMP---
???
SR-p53---
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Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule1 alert(s)
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NonBiodegradable Rule2 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???