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SC1CCCCCCCCCCCCCC1
SC1CCCCCCCCCCCCCC1
Optimized 10
SC1CCCCCCCCCCCCCCCCCC1
C19H38S
MolWeight298.58
TPSA0.0
logP7.32
QED0.45
SAscore2.18
Similarity0.8
O=C1CCCCCCCCCCCCCCC1S
C16H30OS
MolWeight270.48
TPSA17.07
logP5.33
QED0.59
SAscore3.17
Similarity0.71
SC1CCCC[C@@H]1C1CCCCCCCCCCCC1
C19H36S
MolWeight296.56
TPSA0.0
logP6.79
QED0.51
SAscore3.33
Similarity0.63
SC1CCCCCC(N2CCCCCCCC2)CCC1
C18H35NS
MolWeight297.55
TPSA3.24
logP5.44
QED0.63
SAscore3.48
Similarity0.61
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
CC(=O)N1CCCCCCCCCCCCCC1
C16H31NO
MolWeight253.43
TPSA20.31
logP4.53
QED0.62
SAscore2.02
Similarity0.57
O=S1(=O)CCCCCCCCCCCCCCC1
C15H30O2S
MolWeight274.47
TPSA34.14
logP4.49
QED0.65
SAscore2.15
Similarity0.57
COC(=O)CCC1CCCCCCCCCCCCC1
C18H34O2
MolWeight282.47
TPSA26.3
logP5.64
QED0.63
SAscore2.26
Similarity0.57
O=S(=O)(C1CCCCCCCCC1)N1CCCCCCC1
C17H33NO2S
MolWeight315.52
TPSA37.38
logP4.47
QED0.75
SAscore2.48
Similarity0.57
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
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nHA1
???
nHD1
???
nRot0
???
nRing1
???
MaxRing15
???
nHet1
???
fChar0
???
nRig15
???
Flexibility0.0
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Stereo Centers0
???
TPSA0.0
???
logS-5.715
???
logP5.76
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Medicinal Chemistry
QED0.513
???
SAscore2.366
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SCscore1.467
???
Fsp31.0
???
NPscore0.096
???
Lipinski RuleRejected
???
Pfizer RuleRejected
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GSK RuleRejected
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Golden TriangleAccepted
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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 Permeability2.046
???
MDCK Permeability8.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.550%
???
VD20.87
???
BBB Penetration---
???
Fu0.000%
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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---
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Skin Sensitization++
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Carcinogencity+
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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)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule1 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???