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c1ccccc1
c1ccccc1
Optimized 10
c1cccccsc(C2=NC2)ccccc1
C14H13NS
MolWeight227.33
TPSA12.36
logP3.8
QED0.69
SAscore2.31
Similarity0.38
c1ccccc2ccccc2ccc1
C14H12
MolWeight180.25
TPSA0.0
logP3.96
QED0.57
SAscore1.17
Similarity0.36
c1ccccc(N2CCNCC2)cccc1
C14H18N2
MolWeight214.31
TPSA15.27
logP2.22
QED0.77
SAscore1.93
Similarity0.35
O=C(c1ccccccccc1)N1CCCC1
C15H17NO
MolWeight227.31
TPSA20.31
logP3.05
QED0.72
SAscore1.69
Similarity0.33
c1ccc(COc2ccccc2)cc1
C13H12O
MolWeight184.24
TPSA9.23
logP3.27
QED0.71
SAscore1.09
Similarity0.3
O=C(Cc1ccccc1)c1ccccc1
C14H12O
MolWeight196.25
TPSA17.07
logP3.11
QED0.69
SAscore1.26
Similarity0.29
CCN(c1ccccc1)c1ccccc1
C14H15N
MolWeight197.28
TPSA3.24
logP3.85
QED0.72
SAscore1.62
Similarity0.29
CCc1ccccc1
C8H10
MolWeight106.17
TPSA0.0
logP2.25
QED0.52
SAscore1.0
Similarity0.28
c1ccc(Cc2ccco2)cc1
C11H10O
MolWeight158.2
TPSA13.14
logP2.87
QED0.66
SAscore1.59
Similarity0.26
OCc1ccccc1-c1ccccc1
C13H12O
MolWeight184.24
TPSA20.23
logP2.85
QED0.76
SAscore1.38
Similarity0.26
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
???
SCscore1.192
???
Fsp30.0
???
NPscore-0.154
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
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%
???
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---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
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)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???