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CCCCCCCCCCS
CCCCCCCCCCS
Optimized 10
CCCCCCCCCS
C9H20S
MolWeight160.13
TPSA0.0
logP4.67
QED0.43
SAscore1.99
Similarity0.9
CCCCCCCCCCSOC1C=N1
C12H23NOS
MolWeight229.15
TPSA21.59
logP4.29
QED0.39
SAscore3.44
Similarity0.54
CCCCCCCCCCSCCCC1CC1
C16H32S
MolWeight256.22
TPSA0.0
logP7.59
QED0.36
SAscore2.12
Similarity0.48
CCCCCCCCCCSC1CCCCC1
C16H32S
MolWeight256.22
TPSA0.0
logP7.71
QED0.42
SAscore2.09
Similarity0.47
CCCCCCCCCCSCCCCCCCCC1CS1
C20H40S2
MolWeight344.26
TPSA0.0
logP8.1
QED0.18
SAscore2.83
Similarity0.38
CCCCCCCCCCSCCCCCCCC1CSN=N1
C19H38N2S2
MolWeight358.25
TPSA24.72
logP7.75
QED0.2
SAscore3.43
Similarity0.36
CCCCCCCCCCSCCCCCCC1CCCS(=O)(=O)C1
C21H42O2S2
MolWeight390.26
TPSA34.14
logP7.2
QED0.28
SAscore2.95
Similarity0.34
CCCCCCCCCCSCCCCCCCCCc1nnns1
C20H39N3S2
MolWeight385.26
TPSA38.67
logP8.17
QED0.24
SAscore2.68
Similarity0.33
CCCCCCCCCCSCCCCCCCCCCSO[SH]1(=O)CC1
C22H46O2S3
MolWeight438.27
TPSA26.3
logP7.66
QED0.08
SAscore3.32
Similarity0.31
CCCCCCCCCCSCCCCCCCCCCSCC1NC1=O
C23H45NOS2
MolWeight415.29
TPSA39.01
logP7.78
QED0.15
SAscore2.98
Similarity0.31
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)174.35
???
Molecular Refractivity (MR)56.463
???
Volume197
???
Density0.885
???
pKa9.487
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot8
???
nRing0
???
MaxRing0
???
nHet1
???
fChar0
???
nRig0
???
Stereo Centers0
???
TPSA0.0
???
logS-4.941
???
logP4.057
???
Medicinal Chemistry
QED0.416
???
SAscore1.965
???
SCscore1.53
???
Fsp31.0
???
NPscore0.346
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.672
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.880%
???
VD7.276
???
BBB Penetration--
???
Fu27.005%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.184
???
T1/20.011
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.698
???
IGC502.222
???
LC50FM5.666
???
LC50DM10.096
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???