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CC1CCC(C2CCCC2)C1
CC1CCC(C2CCCC2)C1
Optimized 10
CC1CCC(C2CCCC2)CC2(CC2)C1
C15H26
MolWeight206.37
TPSA0.0
logP4.78
QED0.58
SAscore3.68
Similarity0.6
CC1CCCC(C2CCCCC2CO)C1
C14H26O
MolWeight210.36
TPSA20.23
logP3.61
QED0.74
SAscore3.42
Similarity0.53
CC1CCC(CN2CCC(C3CCCC3)CC2=O)C1
C17H29NO
MolWeight263.42
TPSA20.31
logP3.85
QED0.76
SAscore3.35
Similarity0.5
CC1CCC(C2CCCC2)CN(C2CCCC2)C1
C17H31N
MolWeight249.44
TPSA3.24
logP4.47
QED0.7
SAscore2.93
Similarity0.49
CC1CCC(C2CCCC2)C(C2CCN(C)CC2)C1
C18H33N
MolWeight263.47
TPSA3.24
logP4.57
QED0.7
SAscore3.28
Similarity0.47
CC(C)CC(=O)N1CC(C2CCCC2)CCC1C
C16H29NO
MolWeight251.41
TPSA20.31
logP3.85
QED0.75
SAscore2.97
Similarity0.46
CC1CCC(C2CCCC2)CN1C1CCCC(O)C1
C17H31NO
MolWeight265.44
TPSA23.47
logP3.58
QED0.82
SAscore3.59
Similarity0.45
CC1CCC(C2CCCCC2)CN1S(=O)(=O)C1CC1
C15H27NO2S
MolWeight285.45
TPSA37.38
logP3.16
QED0.8
SAscore3.23
Similarity0.44
CC1CCC[C@@H](C2CCCC2)CN1CCC(=O)O
C15H27NO2
MolWeight253.39
TPSA40.54
logP3.14
QED0.84
SAscore2.95
Similarity0.43
CC1CCC(C)CC(NCCO)(C2CCCC2)C1
C16H31NO
MolWeight253.43
TPSA32.26
logP3.34
QED0.75
SAscore3.65
Similarity0.36
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)152.28
???
Molecular Refractivity (MR)48.463
???
Volume174
???
Density0.875
???
pKa8.841
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing5
???
nHet0
???
fChar0
???
nRig10
???
Flexibility0.1
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Stereo Centers2
???
TPSA0.0
???
logS-4.844
???
logP3.613
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Medicinal Chemistry
QED0.538
???
SAscore2.76
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SCscore2.658
???
Fsp31.0
???
NPscore0.862
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.737
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.497%
???
VD4.573
???
BBB Penetration+++
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Fu35.012%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.513
???
T1/20.022
???
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 Factors2.933
???
IGC501.069
???
LC50FM4.07
???
LC50DM9.766
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???