Canonical Smiles : CC1=CCCC(=C)C=CC(CC1)C(C)C
Inchi Key : GAIBLDCXCZKKJE-RXJOXMPGSA-N
IUPAC : (1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene
Pubchem ID : 5317570
Smiles : C=C1C=CC(C(C)C)CCC(C)=CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 1
TPSA : 0
logS : -5.693
logP: 5.601
logD7.4 : 4.639
ABSORPTION
Caco-2 Permeability : -4.471
MDCK Permeability : 0.0000178241
Pgp-inhibitor : 0.206
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.006
F30% : 0.392
DISTRIBUTION
PPB : 0.974564
VD : 5.12
BBB Penetration : 0.419
Fu : 0.0207425
METABOLISM
CYP 1A2 inhibitor : 0.494
CYP 1A2 substrate : 0.328
CYP 2C19 inhibitor : 0.355
CYP 2C19 substrate : 0.819
CYP 2C9 inhibitor : 0.581
CYP 2C9 substrate : 0.553
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.394
CYP 3A4 inhibitor : 0.562
CYP 3A4 substrate : 0.508
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MEDICINAL CHEMISTRY
QED : 0.533
SAscore : 4.143
Fsp : 0.6
MCE-18 : 16.917
NPscore : 3.269
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.054
H-HT : 0.411
DILI : 0.126
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.895
Skin Sensitization : 0.95
Carcinogencity : 0.9
Eye Corrosion : 0.061
Eye Irritation : 0.699
Respiratory Toxicity : 0.656
Bioconcentration Factor : 2.864
IGC50 : 4.253
LC50FM : 4.966
LC50DM : 5.405
NR-AR : 0.016
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.009
NR-ER : 0.062
NR-ER-LBD : 0.403
NR-PPAR-gamma : 0.011
SR-ARE : 0.721
SR-ATAD5 : 0.004
SR-HSE : 0.874
SR-MMP : 0.214
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.969
t1/2 : 0.178
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