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C1CCCCCCCSCCCCCC1
C1CCCCCCCSCCCCCC1
Optimized 10
C1CCCCCCNCCCSCCCCCC1
C16H33NS
MolWeight271.51
TPSA12.03
logP5.0
QED0.67
SAscore2.59
Similarity0.77
C1CCCCCNCCCCCCSCCCCC1
C17H35NS
MolWeight285.54
TPSA12.03
logP5.39
QED0.64
SAscore2.52
Similarity0.76
C1CCCCCCSCCCCCCNCCCCC1
C18H37NS
MolWeight299.57
TPSA12.03
logP5.78
QED0.61
SAscore2.48
Similarity0.75
C1CCCSCCCCCCCSCCC1
C14H28S2
MolWeight260.51
TPSA0.0
logP5.37
QED0.57
SAscore2.55
Similarity0.72
C1=NCCCCCCCCSCCCCCCCCC1
C18H35NS
MolWeight297.55
TPSA12.36
logP6.26
QED0.51
SAscore3.08
Similarity0.72
CN1CCCCCCCCSCCCCCCC1
C16H33NS
MolWeight271.51
TPSA3.24
logP4.96
QED0.61
SAscore2.54
Similarity0.72
OC1CCCCCCCCCCCCCSCCN1
C16H33NOS
MolWeight287.51
TPSA32.26
logP4.32
QED0.7
SAscore3.4
Similarity0.68
O=C1CCCCSCCCCCCCCCCCN1
C16H31NOS
MolWeight285.5
TPSA29.1
logP4.53
QED0.71
SAscore2.78
Similarity0.68
O=C1CCCCCCCSCCCCCCCN1
C15H29NOS
MolWeight271.47
TPSA29.1
logP4.14
QED0.72
SAscore2.8
Similarity0.66
NCCOC1CCCCCCCSCCCCCCC1
C17H35NOS
MolWeight301.54
TPSA35.25
logP4.76
QED0.82
SAscore2.82
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)228.44
???
Molecular Refractivity (MR)72.729
???
Volume250
???
Density0.914
???
pKa7.066
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing15
???
nHet1
???
fChar0
???
nRig15
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Flexibility0.0
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Stereo Centers0
???
TPSA0.0
???
logS-5.007
???
logP5.414
???
Medicinal Chemistry
QED0.534
???
SAscore2.092
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SCscore1.656
???
Fsp31.0
???
NPscore-0.318
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Lipinski RuleRejected
???
Pfizer RuleRejected
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GSK RuleRejected
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Golden TriangleAccepted
???
PAINS0 alert(s)
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ALARM NMR Rule1 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.887
???
MDCK Permeability5.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD26.489
???
BBB Penetration--
???
Fu13.670%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.316
???
T1/20.045
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization++
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Carcinogencity-
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.592
???
IGC502.176
???
LC50FM5.693
???
LC50DM9.339
???
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)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???