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CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21
CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21
Optimized 10
CC(C)N=c1c2cc[nH]c2c(=O)[nH]c(=S)n1CCOC(C)C
C15H22N4O2S
MolWeight322.15
TPSA75.17
logP2.02
QED0.83
SAscore3.27
Similarity0.65
CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]cc(Cl)c21
C11H14ClN3O2S
MolWeight287.05
TPSA62.81
logP2.29
QED0.85
SAscore3.06
Similarity0.63
CC(C)CN=c1ccc2c([nH]1)c(=O)[nH]c(=S)n2CCOC(C)C
C16H24N4O2S
MolWeight336.16
TPSA75.17
logP2.56
QED0.8
SAscore3.43
Similarity0.59
CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]c(=O)c3[nH]ccc3c2c1=O
C15H16N4O4S
MolWeight348.09
TPSA112.74
logP1.61
QED0.61
SAscore2.97
Similarity0.59
Cc1[nH]ccc1-c1nc2c([nH]c(=S)n2CCOC(C)C)c(=O)[nH]1
C15H19N5O2S
MolWeight333.13
TPSA91.49
logP2.28
QED0.63
SAscore3.14
Similarity0.56
CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]c3ccccc3c21
C15H17N3O2S
MolWeight303.1
TPSA62.81
logP2.93
QED0.73
SAscore2.66
Similarity0.56
CC(C)OCCn1c(=O)[nH]c(=O)c2[nH]c(=O)ccc21
C12H15N3O4
MolWeight265.11
TPSA96.95
logP0.04
QED0.8
SAscore2.6
Similarity0.55
CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]c(=S)n(-c3cc[nH]c3)c21
C14H17N5O2S2
MolWeight351.08
TPSA83.53
logP2.23
QED0.62
SAscore3.54
Similarity0.54
CC1=CNc2c(n(CCOC(C)C)c(=S)[nH]c2=O)C=C1
C14H19N3O2S
MolWeight293.12
TPSA59.05
logP1.8
QED0.84
SAscore3.51
Similarity0.52
CC(C)OCCn1c(=O)cc[nH]c1=O
C9H14N2O3
MolWeight198.1
TPSA64.09
logP0.24
QED0.74
SAscore2.58
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)253.33
???
Molecular Refractivity (MR)68.831
???
Volume221
???
Density1.146
???
pKa7.174
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot4
???
nRing2
???
MaxRing9
???
nHet6
???
fChar0
???
nRig12
???
Flexibility0.333
???
Stereo Centers0
???
TPSA62.81
???
logS-3.723
???
logP1.812
???
Medicinal Chemistry
QED0.817
???
SAscore2.897
???
SCscore3.671
???
Fsp30.455
???
NPscore-1.332
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.274
???
MDCK Permeability5.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB62.597%
???
VD1.174
???
BBB Penetration--
???
Fu44.241%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.316
???
T1/20.931
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.744
???
IGC50-0.363
???
LC50FM4.104
???
LC50DM9.968
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???