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CCC1CCC(CCCC2CCCC2)C1
CCC1CCC(CCCC2CCCC2)C1
Optimized 10
CCC1CCC(CCCC2CCCCC2CCOC)C1
C19H36O
MolWeight280.5
TPSA9.23
logP5.83
QED0.54
SAscore3.5
Similarity0.62
CC[C@@H]1CCC(CNC(=O)NCCCC2CCCCC2)C1
C18H34N2O
MolWeight294.48
TPSA41.13
logP4.47
QED0.67
SAscore2.93
Similarity0.62
CCCCN1CCC(CCCC2CCCC2)C[C@@H]1C
C18H35N
MolWeight265.48
TPSA3.24
logP5.25
QED0.61
SAscore3.01
Similarity0.57
CCC1CCC(CN2CCC(CCC3CCCC3)CC2=O)C1
C20H35NO
MolWeight305.51
TPSA20.31
logP5.02
QED0.67
SAscore3.4
Similarity0.57
COC1CCC(CCCNCCCC2CCCC2)C1
C17H33NO
MolWeight267.46
TPSA21.26
logP4.14
QED0.63
SAscore3.03
Similarity0.56
CCC1C2CCCN1CC(CCCCC1CCCC1)C2
C19H35N
MolWeight277.5
TPSA3.24
logP5.25
QED0.6
SAscore4.29
Similarity0.51
CCC1CCC(C2CCCCC2CCCCO)C1
C17H32O
MolWeight252.44
TPSA20.23
logP4.78
QED0.67
SAscore3.43
Similarity0.5
CCC1CCN(CCCC2CCCCC2)C(C)(C)C1
C18H35N
MolWeight265.48
TPSA3.24
logP5.25
QED0.66
SAscore2.97
Similarity0.48
CCC1CCCCC1C(=O)NCCCC1CCCC1
C17H31NO
MolWeight265.44
TPSA29.1
logP4.29
QED0.71
SAscore2.88
Similarity0.48
CCCCC1CCC(CCCC2CCCC2)NC1=O
C17H31NO
MolWeight265.44
TPSA29.1
logP4.43
QED0.72
SAscore3.27
Similarity0.48
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)208.39
???
Molecular Refractivity (MR)66.931
???
Volume240
???
Density0.868
???
pKa8.106
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot5
???
nRing2
???
MaxRing5
???
nHet0
???
fChar0
???
nRig10
???
Flexibility0.5
???
Stereo Centers2
???
TPSA0.0
???
logS-6.477
???
logP5.173
???
Medicinal Chemistry
QED0.584
???
SAscore2.847
???
SCscore3.746
???
Fsp31.0
???
NPscore0.861
???
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 Permeability1.965
???
MDCK Permeability-6.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.828%
???
VD14.126
???
BBB Penetration+++
???
Fu14.682%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.816
???
T1/20.194
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.011
???
IGC502.079
???
LC50FM5.548
???
LC50DM9.902
???
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)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???