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O=C1CCCCCCCCCCCCCCCC1
O=C1CCCCCCCCCCCCCCCC1
Optimized 10
O=C1CCCCCCCCCCCCCCCCCC1
C19H36O
MolWeight280.5
TPSA17.07
logP6.59
QED0.49
SAscore1.86
Similarity0.9
O=C1CCCCCCCCCCCCCCCCCCC1
C20H38O
MolWeight294.52
TPSA17.07
logP6.98
QED0.47
SAscore1.85
Similarity0.85
O=C1CCCCCCCCCCCCCCCCCC(=O)N1
C19H35NO2
MolWeight309.49
TPSA46.17
logP5.28
QED0.62
SAscore2.1
Similarity0.72
CC1CCCCCCCCCCCCCCCCC(=O)O1
C19H36O2
MolWeight296.49
TPSA26.3
logP6.17
QED0.5
SAscore2.87
Similarity0.7
O=C1CCCCCCCCCCCCCCCC1S
C17H32OS
MolWeight284.51
TPSA17.07
logP5.72
QED0.56
SAscore3.16
Similarity0.69
O=C1CCCCCCCCCCCCCCCC2CCC2C1
C21H38O
MolWeight306.53
TPSA17.07
logP6.84
QED0.48
SAscore3.16
Similarity0.66
NC1CCCCCCCCCCCCCCCC(=O)O1
C17H33NO2
MolWeight283.46
TPSA52.32
logP4.68
QED0.66
SAscore3.19
Similarity0.66
COCN1CCCCCCCCCCCCCCCC1=O
C18H35NO2
MolWeight297.48
TPSA29.54
logP4.89
QED0.73
SAscore2.48
Similarity0.63
NC1CCCCCCCCCCCCC(=O)CCCOCC1
C19H37NO2
MolWeight311.51
TPSA52.32
logP4.76
QED0.7
SAscore3.11
Similarity0.62
CC1(C)CCCCCCNCCCC(=O)CCCCCC1
C19H37NO
MolWeight295.51
TPSA29.1
logP5.26
QED0.66
SAscore2.78
Similarity0.51
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)252.44
???
Molecular Refractivity (MR)78.879
???
Volume285
???
Density0.886
???
pKa7.107
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing17
???
nHet1
???
fChar0
???
nRig18
???
Flexibility0.0
???
Stereo Centers0
???
TPSA17.07
???
logS-4.805
???
logP5.811
???
Medicinal Chemistry
QED0.531
???
SAscore1.91
???
SCscore1.281
???
Fsp30.941
???
NPscore0.218
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.91
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.627%
???
VD12.379
???
BBB Penetration--
???
Fu11.164%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.127
???
T1/20.012
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.04
???
IGC501.992
???
LC50FM5.608
???
LC50DM9.116
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???