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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=CCCCC/C=C/CCCCC=CCCCC1
C18H30
MolWeight246.23
TPSA0.0
logP7.58
QED0.44
SAscore2.56
Similarity0.33
C1=CCCCC(C2=CCCCC2C2CC2)C=CCCCC1
C21H32
MolWeight284.25
TPSA0.0
logP7.42
QED0.5
SAscore4.24
Similarity0.29
CNC1C=CCCCCC=CCCCCC=CCCCC1
C20H35N
MolWeight289.28
TPSA12.03
logP6.74
QED0.59
SAscore3.81
Similarity0.29
O=C1CCCCC=CCCCCC=CCCCCC=CN1
C19H31NO
MolWeight289.24
TPSA29.1
logP5.78
QED0.59
SAscore3.45
Similarity0.29
O=[N+]1CCC=CCCCCC=CCCCCC=CCCCC1
C20H34NO+
MolWeight304.26
TPSA20.08
logP6.2
QED0.39
SAscore3.62
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
C1=CCCCCC=CCCCCC=CCCCCC=CCCC1
C23H38
MolWeight314.3
TPSA0.0
logP8.72
QED0.4
SAscore2.69
Similarity0.26
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)82.15
???
Molecular Refractivity (MR)27.608
???
Volume95
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Density0.865
???
pKa10.474
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
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nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.0
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Stereo Centers0
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TPSA0.0
???
logS-2.212
???
logP2.117
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Medicinal Chemistry
QED0.393
???
SAscore2.421
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SCscore1.236
???
Fsp30.667
???
NPscore0.685
???
Lipinski RuleAccepted
???
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)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.919
???
MDCK Permeability-3.7e-05
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Pgp-inhibitor--
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB41.228%
???
VD2.399
???
BBB Penetration++
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Fu52.598%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.768
???
T1/20.009
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
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Skin Sensitization+
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Carcinogencity-
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.352
???
IGC500.297
???
LC50FM3.468
???
LC50DM8.95
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???