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C1CCCCC1
C1CCCCC1
Optimized 10
CC1CCCCCCCCCCCCC1
C15H30
MolWeight210.23
TPSA0.0
logP7.41
QED0.48
SAscore1.8
Similarity0.41
C1CCCCC2CCCCC2CCCC1
C15H28
MolWeight208.22
TPSA0.0
logP6.72
QED0.51
SAscore2.52
Similarity0.37
C1CCCCCC2CCC(CCCCC1)OC2
C16H30O
MolWeight238.23
TPSA9.23
logP6.12
QED0.57
SAscore4.13
Similarity0.35
O=C1CCCCCCCCCCCCCCCCCC1
C19H36O
MolWeight280.28
TPSA17.07
logP7.99
QED0.49
SAscore1.87
Similarity0.31
C1=CCCCCCCCCCCCCCCCCCC1
C20H38
MolWeight278.3
TPSA0.0
logP9.02
QED0.4
SAscore1.83
Similarity0.3
C1CCCCCCC2CC3(CN2)CC3CCCCCC1
C19H35N
MolWeight277.28
TPSA12.03
logP5.5
QED0.62
SAscore5.09
Similarity0.3
CC1CCCCCCCCCCCCCCCC(=O)CO1
C19H36O2
MolWeight296.27
TPSA26.3
logP6.15
QED0.56
SAscore3.09
Similarity0.3
O=C(O)C12CCCCCCCCCCCCCCCC1CCC2
C21H38O2
MolWeight322.29
TPSA37.3
logP6.98
QED0.58
SAscore3.34
Similarity0.27
O=C(O)CC1CCCCCCCCCCCCCCCCCC1
C21H40O2
MolWeight324.3
TPSA37.3
logP8.24
QED0.59
SAscore2.15
Similarity0.27
O=C(O)C12CCCCCCCCCCCCCCCC1CCCC2
C22H40O2
MolWeight336.3
TPSA37.3
logP7.36
QED0.55
SAscore3.27
Similarity0.26
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)84.16
???
Molecular Refractivity (MR)27.702
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Volume100
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Density0.842
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pKa8.959
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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-3.082
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logP2.341
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Medicinal Chemistry
QED0.422
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SAscore1.0
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SCscore1.435
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Fsp31.0
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NPscore-0.039
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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 Permeability1.47
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MDCK Permeability-3.8e-05
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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
PPB47.223%
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VD3.697
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BBB Penetration--
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Fu26.303%
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Metabolism
CYP1A2 inhibitor---
???
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
CL1.952
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T1/20.079
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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 Factors1.933
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IGC500.115
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LC50FM3.524
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LC50DM8.47
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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---
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SR-ATAD5---
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SR-HSE---
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SR-MMP---
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SR-p53---
???
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 Rule0 alert(s)
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NonBiodegradable Rule0 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---
???