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SC1CCCCCCCCCCCCCC1
SC1CCCCCCCCCCCCCC1
Optimized 10
SCCC1CCCCCCCCCCCCCCC(S)C1
C19H38S2
MolWeight330.65
TPSA0.0
logP7.09
QED0.5
SAscore3.74
Similarity0.71
O=CNC1CCCCCCCCCCCCCC1
C16H31NO
MolWeight253.43
TPSA29.1
logP4.58
QED0.72
SAscore2.43
Similarity0.69
SCC1CCCCCCCCCCCCCCCN1
C17H35NS
MolWeight285.54
TPSA12.03
logP5.35
QED0.62
SAscore3.12
Similarity0.63
SC1CCCC[C@@H]1C1CCCCCCCCCCCC1
C19H36S
MolWeight296.56
TPSA0.0
logP6.79
QED0.51
SAscore3.33
Similarity0.63
CC1([C@H]2CCCCCCCCCCCCC2S)CC1
C18H34S
MolWeight282.54
TPSA0.0
logP6.4
QED0.53
SAscore3.58
Similarity0.63
SC1CCCCCCCCCCCC1C1=NCCC1
C17H31NS
MolWeight281.51
TPSA12.36
logP5.44
QED0.61
SAscore3.88
Similarity0.58
OC1CCCCCCCCCCCCC1N1CCCCC1
C19H37NO
MolWeight295.51
TPSA23.47
logP4.9
QED0.74
SAscore3.08
Similarity0.58
O=S1(=O)CCCCCCCCCCCCCCC1
C15H30O2S
MolWeight274.47
TPSA34.14
logP4.49
QED0.65
SAscore2.15
Similarity0.57
CC(=O)N1CCCCCCCCCCCCCC1
C16H31NO
MolWeight253.43
TPSA20.31
logP4.53
QED0.62
SAscore2.02
Similarity0.57
O=S(=O)(C1CCCCCCCCC1)N1CCCCCCC1
C17H33NO2S
MolWeight315.52
TPSA37.38
logP4.47
QED0.75
SAscore2.48
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)242.47
???
Molecular Refractivity (MR)77.412
???
Volume266
???
Density0.912
???
pKa7.541
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot0
???
nRing1
???
MaxRing15
???
nHet1
???
fChar0
???
nRig15
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-5.715
???
logP5.76
???
Medicinal Chemistry
QED0.513
???
SAscore2.366
???
SCscore1.467
???
Fsp31.0
???
NPscore0.096
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability2.046
???
MDCK Permeability8.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.550%
???
VD20.87
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.002
???
T1/20.016
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.598
???
IGC501.957
???
LC50FM5.369
???
LC50DM9.683
???
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---
???