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CC1=CC(=O)C2CC=CCC2C1=O
CC1=CC(=O)C2CC=CCC2C1=O
Optimized 10
C=CC1=CC(=O)C2CC=CCC2C1=O
C12H12O2
MolWeight188.23
TPSA34.14
logP1.83
QED0.59
SAscore4.22
Similarity0.67
CC1=CC(=O)C2CC=CCC2C1=NCC=O
C13H15NO2
MolWeight217.27
TPSA46.5
logP1.74
QED0.52
SAscore4.49
Similarity0.62
CC1=CC(=O)C2CC=CCC2C(=O)c2ccccc21
C17H16O2
MolWeight252.31
TPSA34.14
logP3.44
QED0.66
SAscore3.4
Similarity0.61
CC1=CC(=O)C2CC=CCC2C(=O)CC1Br
C13H15BrO2
MolWeight283.16
TPSA34.14
logP2.82
QED0.51
SAscore4.32
Similarity0.6
CCOC(=O)C1=CC(=O)C2CC=CCC2C(=O)C=C1C
C16H18O4
MolWeight274.32
TPSA60.44
logP2.16
QED0.57
SAscore3.83
Similarity0.54
CCC1=CC(=O)C2CC=CCC2C(=O)OC1=O
C13H14O4
MolWeight234.25
TPSA60.44
logP1.56
QED0.39
SAscore3.95
Similarity0.54
CC1=CC(=O)C2CC=CCC2C(=O)N1C1CCCC1
C16H21NO2
MolWeight259.35
TPSA37.38
logP2.83
QED0.68
SAscore3.58
Similarity0.5
CC1=CC(Br)=CC(=O)C1C1CC=CCC1=O
C13H13BrO2
MolWeight281.15
TPSA34.14
logP2.95
QED0.69
SAscore4.19
Similarity0.43
CC1=CC(=O)C(C(=O)C2CC=CC2)C1
C12H14O2
MolWeight190.24
TPSA34.14
logP2.06
QED0.49
SAscore3.78
Similarity0.42
CCOC(=O)C1C(=O)C2CC=CCC2C1=O
C12H14O4
MolWeight222.24
TPSA60.44
logP0.9
QED0.4
SAscore3.63
Similarity0.4
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)176.21
???
Molecular Refractivity (MR)49.125
???
Volume166
???
Density1.062
???
pKa9.553
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot0
???
nRing2
???
MaxRing10
???
nHet2
???
fChar0
???
nRig13
???
Flexibility0.0
???
Stereo Centers2
???
TPSA34.14
???
logS-2.076
???
logP1.667
???
Medicinal Chemistry
QED0.526
???
SAscore3.754
???
SCscore2.284
???
Fsp30.455
???
NPscore1.55
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.304
???
MDCK Permeability-2.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB67.828%
???
VD0.929
???
BBB Penetration++
???
Fu48.090%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.328
???
T1/20.004
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.292
???
IGC501.64
???
LC50FM4.17
???
LC50DM9.833
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???