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O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12
O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12
Optimized 10
O=c1[nH]c(=S)[nH]c(O)c1Cc1c(-c2ccccc2)ccc2ccccc12
C21H16N2O2S
MolWeight360.09
TPSA68.88
logP4.79
QED0.47
SAscore2.44
Similarity0.79
O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1C(O)=NCc1c(O)ccc2ccccc12
C22H17N3O3S
MolWeight403.1
TPSA101.47
logP4.6
QED0.23
SAscore2.71
Similarity0.76
O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)cccc1-c1ccccc1
C23H18N2O2S
MolWeight386.11
TPSA68.88
logP5.55
QED0.43
SAscore2.38
Similarity0.73
O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1CCN=C(O)c1c(O)ccc2ccccc12
C23H19N3O3S
MolWeight417.11
TPSA101.47
logP5.13
QED0.22
SAscore2.75
Similarity0.73
CN(CCc1c(-c2ccccc2)[nH]c(=S)[nH]c1=O)C(=O)c1c(O)ccc2ccccc12
C24H21N3O3S
MolWeight431.13
TPSA89.19
logP4.62
QED0.41
SAscore2.59
Similarity0.72
O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)cccccccc1O
C21H18N2O3S
MolWeight378.1
TPSA89.11
logP4.68
QED0.51
SAscore2.81
Similarity0.71
O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1ccccc1O
C17H14N2O2S
MolWeight310.08
TPSA68.88
logP4.01
QED0.65
SAscore2.29
Similarity0.7
O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)cccc1C(O)c1ccccc1
C24H20N2O3S
MolWeight416.12
TPSA89.11
logP5.43
QED0.36
SAscore3.0
Similarity0.69
O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1[nH]c2ccccc2c1O
C19H15N3O2S
MolWeight349.09
TPSA84.67
logP4.2
QED0.42
SAscore2.64
Similarity0.69
O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)cccc1OCc1ccccc1
C24H20N2O3S
MolWeight416.12
TPSA78.11
logP5.52
QED0.39
SAscore2.4
Similarity0.69
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)360.44
???
Molecular Refractivity (MR)106.102
???
Volume308
???
Density1.17
???
pKa7.22
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot3
???
nRing4
???
MaxRing10
???
nHet5
???
fChar0
???
nRig25
???
Flexibility0.12
???
Stereo Centers0
???
TPSA68.88
???
logS-5.389
???
logP4.549
???
Medicinal Chemistry
QED0.47
???
SAscore2.375
???
SCscore3.307
???
Fsp30.048
???
NPscore-0.268
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.512
???
MDCK Permeability2.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.851
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate-
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL0.617
???
T1/20.518
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+++
???
AMES Toxicity--
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.68
???
IGC502.36
???
LC50FM5.799
???
LC50DM7.883
???
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 Rule1 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 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???