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c1ccccc1
c1ccccc1
Optimized 10
c1ccccc2sccccccc2ccc1
C16H14S
MolWeight238.36
TPSA0.0
logP5.15
QED0.59
SAscore1.94
Similarity0.35
O=c1occc2ccccccccc12
C13H10O2
MolWeight198.22
TPSA30.21
logP2.92
QED0.65
SAscore2.11
Similarity0.35
C(=Cc1ccccc1)c1ccccccccc1
C18H16
MolWeight232.33
TPSA0.0
logP4.98
QED0.69
SAscore1.5
Similarity0.33
CCOc1ccccccccc1C1CC1
C15H18O
MolWeight214.31
TPSA9.23
logP4.09
QED0.74
SAscore1.87
Similarity0.33
c1ccc(Nc2ccccc2)cc1
C12H11N
MolWeight169.23
TPSA12.03
logP3.43
QED0.73
SAscore1.08
Similarity0.33
COc1ccccccccc1-c1ccccc1
C17H16O
MolWeight236.31
TPSA9.23
logP4.49
QED0.75
SAscore1.62
Similarity0.31
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
COc1c(C)cccccccc1C1=CC=CC1
C17H18O
MolWeight238.33
TPSA9.23
logP4.47
QED0.74
SAscore2.61
Similarity0.25
OCCc1ccccc1-c1ccccc1
C14H14O
MolWeight198.26
TPSA20.23
logP2.89
QED0.8
SAscore1.5
Similarity0.24
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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---
???