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O=C1CCC/C=C\CCCCCCCCCC1
O=C1CCC/C=C\CCCCCCCCCC1
Optimized 10
O=C1CCC/C=C\CCCCCCCCCC(=O)C1
C17H28O2
MolWeight264.41
TPSA34.14
logP4.77
QED0.47
SAscore2.89
Similarity0.81
O=C1CCCCCCCCCCC/C=C\CCCC(O)CC1
C20H36O2
MolWeight308.51
TPSA37.3
logP5.73
QED0.58
SAscore3.23
Similarity0.73
O=C1CCC/C=C\CCCCCCCCCCCC(=O)N1
C18H31NO2
MolWeight293.45
TPSA46.17
logP4.66
QED0.52
SAscore2.75
Similarity0.71
O=C1CCC/C=C\CCCCCCCCCCCCN1
C18H33NO
MolWeight279.47
TPSA29.1
logP5.13
QED0.61
SAscore2.71
Similarity0.68
CN(C)C1CC/C=C\CCCCCCCCC(=O)CCC1
C19H35NO
MolWeight293.5
TPSA20.31
logP5.13
QED0.62
SAscore3.32
Similarity0.67
CN1C=CCCC/C=C\CCCCCCCCCCC1=O
C19H33NO
MolWeight291.48
TPSA20.31
logP5.6
QED0.53
SAscore3.08
Similarity0.66
O=C1CCCCCCCCCC/C=C\CCCn2ncnc21
C18H29N3O
MolWeight303.45
TPSA47.78
logP4.71
QED0.65
SAscore3.12
Similarity0.62
O=C1CCC/C=C\CCCCCCN(C2CCCC2)CCC1
C20H35NO
MolWeight305.51
TPSA20.31
logP5.27
QED0.61
SAscore2.83
Similarity0.62
CC1CCC/C=C\CCCCCCCCCCOCC1=O
C19H34O2
MolWeight294.48
TPSA26.3
logP5.46
QED0.56
SAscore3.4
Similarity0.61
COCCN1CCC/C=C\CCCCCCCCCC1=O
C18H33NO2
MolWeight295.47
TPSA29.54
logP4.32
QED0.73
SAscore2.73
Similarity0.59
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)236.4
???
Molecular Refractivity (MR)74.168
???
Volume262
???
Density0.902
???
pKa8.077
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing16
???
nHet1
???
fChar0
???
nRig17
???
Flexibility0.0
???
Stereo Centers0
???
TPSA17.07
???
logS-4.275
???
logP5.197
???
Medicinal Chemistry
QED0.528
???
SAscore2.659
???
SCscore2.456
???
Fsp30.812
???
NPscore0.495
???
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 Permeability2.083
???
MDCK Permeability6.0e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.510%
???
VD11.323
???
BBB Penetration--
???
Fu32.776%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.007
???
T1/20.012
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.764
???
IGC502.094
???
LC50FM5.451
???
LC50DM9.284
???
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---
???