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c1ccccc1
c1ccccc1
Optimized 10
C1=c2ccccccccccccc2=C1
C16H14
MolWeight206.29
TPSA0.0
logP2.51
QED0.61
SAscore2.06
Similarity0.38
CN(C)C(=O)Cc1ccccccccc1
C14H17NO
MolWeight215.3
TPSA20.31
logP2.44
QED0.74
SAscore1.79
Similarity0.37
NC1c2ccccccccc2C1CO
C13H15NO
MolWeight201.27
TPSA46.25
logP1.9
QED0.73
SAscore3.29
Similarity0.36
Cc1nscc1-c1ccccccccc1
C14H13NS
MolWeight227.33
TPSA12.89
logP4.24
QED0.71
SAscore2.39
Similarity0.35
c1ccccc(-c2ccncc2)cccc1
C15H13N
MolWeight207.28
TPSA12.89
logP3.87
QED0.69
SAscore1.67
Similarity0.35
COc1c2cccccccc1S2
C11H10OS
MolWeight190.27
TPSA9.23
logP3.28
QED0.58
SAscore3.06
Similarity0.33
O[C@H]1CC=CC=C1c1ccccccccc1
C16H16O
MolWeight224.3
TPSA20.23
logP3.52
QED0.77
SAscore3.02
Similarity0.33
Cc1ccccc1-c1ccccccccc1
C17H16
MolWeight220.32
TPSA0.0
logP4.79
QED0.65
SAscore1.59
Similarity0.33
NC(c1ccccc1)c1ccccc1
C13H13N
MolWeight183.25
TPSA26.02
logP2.73
QED0.76
SAscore1.44
Similarity0.31
OCCc1ccccc1-c1ccccc1
C14H14O
MolWeight198.26
TPSA20.23
logP2.89
QED0.8
SAscore1.5
Similarity0.24
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)78.11
???
Molecular Refractivity (MR)26.442
???
Volume83
???
Density0.941
???
pKa8.208
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-1.661
???
logP1.687
???
Medicinal Chemistry
QED0.443
???
SAscore1.0
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SCscore1.192
???
Fsp30.0
???
NPscore-0.154
???
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)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.893
???
MDCK Permeability-3.5e-05
???
Pgp-inhibitor+
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB64.919%
???
VD3.481
???
BBB Penetration++
???
Fu26.452%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.152
???
T1/20.011
???
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+++
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Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.997
???
IGC50-0.111
???
LC50FM3.404
???
LC50DM8.211
???
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)
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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---
???