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O=c1oc2cc(O)ccc2s1
O=c1oc2cc(O)ccc2s1
Optimized 10
O=c1oc2cc(O)ccc2sc1=O
C8H4O4S
MolWeight195.98
TPSA67.51
logP1.02
QED0.64
SAscore2.75
Similarity0.68
Cc1oc2cc(O)ccc2sc(=O)oc1CS
C11H10O4S2
MolWeight270.0
TPSA63.58
logP2.75
QED0.78
SAscore3.18
Similarity0.62
O=c1[nH]c2ccc(O)cc2o1
C7H5NO3
MolWeight151.03
TPSA66.23
logP0.64
QED0.59
SAscore2.32
Similarity0.51
O=c1oc2ccc(O)cc2oc1=O
C8H4O5
MolWeight180.01
TPSA80.65
logP0.57
QED0.6
SAscore2.63
Similarity0.46
Cn1c(=O)oc2cc(O)ccc2c1=O
C9H7NO4
MolWeight193.04
TPSA72.44
logP0.46
QED0.65
SAscore2.27
Similarity0.44
O=c1oc2cc(O)ccc2c(=O)oc2cc(O)ccc2sc1=O
C15H8O7S
MolWeight332.0
TPSA117.95
logP1.91
QED0.6
SAscore3.2
Similarity0.4
O=c1oc2cc(O)ccc2sc2oc(=O)sc2c(=O)oc2cc(O)ccc2s1
C17H8O8S3
MolWeight435.94
TPSA131.09
logP3.43
QED0.42
SAscore3.78
Similarity0.39
O=C1Oc2cc(O)ccc2C1=O
C8H4O4
MolWeight164.01
TPSA63.6
logP0.57
QED0.34
SAscore2.33
Similarity0.39
O=c1oc2cc(O)ccc2n1Cc1ccc(O)s1
C12H9NO4S
MolWeight263.03
TPSA75.6
logP2.23
QED0.74
SAscore2.73
Similarity0.39
C=CCn1c(=O)sc2ccc(O)cc2oc(=O)c2ccc(O)cc21
C17H13NO5S
MolWeight343.05
TPSA92.67
logP2.67
QED0.7
SAscore3.14
Similarity0.38
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)168.17
???
Molecular Refractivity (MR)42.026
???
Volume127
???
Density1.324
???
pKa7.848
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot0
???
nRing2
???
MaxRing9
???
nHet4
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA50.44
???
logS-1.896
???
logP1.56
???
Medicinal Chemistry
QED0.649
???
SAscore2.587
???
SCscore1.655
???
Fsp30.0
???
NPscore-0.325
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.353
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.742
???
BBB Penetration-
???
Fu23.688%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.817
???
T1/20.023
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.464
???
IGC500.478
???
LC50FM3.575
???
LC50DM9.95
???
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)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???