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O=C1CCCCCCCCCCCCCCC1
O=C1CCCCCCCCCCCCCCC1
Optimized 10
O=C1CCCCCCCCCCCCCCCCCCCC1
C21H40O
MolWeight308.55
TPSA17.07
logP7.37
QED0.46
SAscore1.83
Similarity0.77
O=C1CCCCCCCCCCCCCC(=O)SC1
C16H28O2S
MolWeight284.46
TPSA34.14
logP4.9
QED0.63
SAscore2.99
Similarity0.69
O=C1CCCCCCCCCCCCCNC(=O)CC1
C17H31NO2
MolWeight281.44
TPSA46.17
logP4.15
QED0.72
SAscore2.57
Similarity0.69
O=C1CCCCCCCCCCCCCCCCCN1
C18H35NO
MolWeight281.48
TPSA29.1
logP5.36
QED0.64
SAscore2.24
Similarity0.68
CC1CCCCCCCCCCCCCCCCC(=O)O1
C19H36O2
MolWeight296.49
TPSA26.3
logP6.17
QED0.5
SAscore2.87
Similarity0.66
O=C1CCCCCCCCCCCCCC12CCCCC2
C20H36O
MolWeight292.51
TPSA17.07
logP6.59
QED0.49
SAscore2.9
Similarity0.62
O=C(O)[C@@H]1CCCCCCCCCCCCCCC1=O
C17H30O3
MolWeight282.42
TPSA54.37
logP4.73
QED0.71
SAscore2.89
Similarity0.62
CC[C@@H]1CC(=O)CCCCCCCCCCCCC1=O
C18H32O2
MolWeight280.45
TPSA34.14
logP5.24
QED0.66
SAscore3.14
Similarity0.6
CCC1C(=O)CCCCCCCCCCCCCC1=O
C18H32O2
MolWeight280.45
TPSA34.14
logP5.24
QED0.62
SAscore2.64
Similarity0.6
CC1CCCCCCCCCCCCC(=O)CN1
C16H31NO
MolWeight253.43
TPSA29.1
logP4.23
QED0.7
SAscore3.13
Similarity0.59
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)238.41
???
Molecular Refractivity (MR)74.262
???
Volume268
???
Density0.89
???
pKa7.276
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing16
???
nHet1
???
fChar0
???
nRig17
???
Flexibility0.0
???
Stereo Centers0
???
TPSA17.07
???
logS-4.511
???
logP5.421
???
Medicinal Chemistry
QED0.55
???
SAscore1.939
???
SCscore1.281
???
Fsp30.938
???
NPscore0.231
???
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 Permeability1.874
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.367%
???
VD10.84
???
BBB Penetration--
???
Fu15.602%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.121
???
T1/20.009
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.896
???
IGC501.871
???
LC50FM5.443
???
LC50DM9.278
???
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---
???