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C1CCC(C2CCCC2)C1
C1CCC(C2CCCC2)C1
Optimized 10
C1CCC(C2CCCC2)CCC2CC(C1)C2
C16H28
MolWeight220.22
TPSA0.0
logP6.51
QED0.57
SAscore3.61
Similarity0.6
C1CCC(C2CCCNCC(C3CCCC3)C2)C1
C17H31N
MolWeight249.25
TPSA12.03
logP4.7
QED0.77
SAscore3.04
Similarity0.56
C1CCC(C2CCCC2)CC(C2CCCC2)CC1
C18H32
MolWeight248.25
TPSA0.0
logP7.12
QED0.57
SAscore2.5
Similarity0.56
CC1(C)C2CCCCC(C3CCCC3)CC1CC2
C18H32
MolWeight248.25
TPSA0.0
logP6.66
QED0.55
SAscore4.38
Similarity0.52
C1CCC(C2CCCCC3(CCCC3)C2)C1
C16H28
MolWeight220.22
TPSA0.0
logP6.68
QED0.56
SAscore3.26
Similarity0.5
C1CCC(C2CCCCC(C3CCCN3)CCCC2)C1
C19H35N
MolWeight277.28
TPSA12.03
logP6.34
QED0.72
SAscore3.08
Similarity0.5
NC1CCCC(C2CCCC2)CCCCC1C1CCCC1
C20H37N
MolWeight291.29
TPSA26.02
logP6.41
QED0.7
SAscore3.55
Similarity0.48
C1CCC(C2CCCN3CC(CCC(C4CCCC4)C3)C2)C1
C21H37N
MolWeight303.29
TPSA3.24
logP6.03
QED0.65
SAscore4.16
Similarity0.45
N#CC1CCCC1CC1CCCCCC(C2CCCC2)CCC1
C22H37N
MolWeight315.29
TPSA23.79
logP7.19
QED0.56
SAscore4.02
Similarity0.44
C1CCC(C2CCCC2)CCCCC(CC2CCCC2)CNC1
C22H41N
MolWeight319.32
TPSA12.03
logP7.13
QED0.64
SAscore3.49
Similarity0.43
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)138.25
???
Molecular Refractivity (MR)43.916
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Volume157
???
Density0.881
???
pKa7.625
???
Check Acidbase
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nHA0
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nHD0
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nRot1
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nRing2
???
MaxRing5
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nHet0
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fChar0
???
nRig10
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Flexibility0.1
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Stereo Centers0
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TPSA0.0
???
logS-5.056
???
logP3.367
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Medicinal Chemistry
QED0.521
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SAscore1.679
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SCscore1.389
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Fsp31.0
???
NPscore0.367
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Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.777
???
MDCK Permeability-2.6e-05
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Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.214%
???
VD5.393
???
BBB Penetration++
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Fu33.889%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.076
???
T1/20.006
???
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 Factors3.013
???
IGC500.982
???
LC50FM3.781
???
LC50DM9.096
???
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)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???