Canonical Smiles : CC1=CCCC(=CCC=C(C=CC(CC1)C(C)C)C)C
Inchi Key : DMHADBQKVWXPPM-GMVDCNKVSA-N
IUPAC : (1E,3Z,6E,10Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
Pubchem ID : 6427092
Smiles : CC1=CCC=C(C)CCC=C(C)CCC(C(C)C)C=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.25
Volume : 335.374
Density : 0.812
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 14
nHet: 0
fChar : 0
nRig : 14
Flexibility : 0.071
Stereo Centers : 1
TPSA : 0
logS : -6.686
logP: 7.434
logD7.4 : 5.286
ABSORPTION
Caco-2 Permeability : -4.558
MDCK Permeability : 0.0000156938
Pgp-inhibitor : 0.95
Pgp-substrate : 0.007
HIA : 0.005
F20% : 0.862
F30% : 0.965
DISTRIBUTION
PPB : 0.971632
VD : 6.682
BBB Penetration : 0.188
Fu : 0.0289246
METABOLISM
CYP 1A2 inhibitor : 0.361
CYP 1A2 substrate : 0.349
CYP 2C19 inhibitor : 0.492
CYP 2C19 substrate : 0.895
CYP 2C9 inhibitor : 0.734
CYP 2C9 substrate : 0.782
CYP 2D6 inhibitor : 0.452
CYP 2D6 substrate : 0.457
CYP 3A4 inhibitor : 0.85
CYP 3A4 substrate : 0.498
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MEDICINAL CHEMISTRY
QED : 0.471
SAscore : 4.09
Fsp : 0.6
MCE-18 : 19
NPscore : 2.767
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.078
H-HT : 0.972
DILI : 0.019
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.793
Skin Sensitization : 0.971
Carcinogencity : 0.842
Eye Corrosion : 0.01
Eye Irritation : 0.513
Respiratory Toxicity : 0.073
Bioconcentration Factor : 3.293
IGC50 : 3.718
LC50FM : 5.159
LC50DM : 6.096
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.013
NR-ER : 0.046
NR-ER-LBD : 0.345
NR-PPAR-gamma : 0.004
SR-ARE : 0.635
SR-ATAD5 : 0.003
SR-HSE : 0.456
SR-MMP : 0.559
SR-p53 : 0.011
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 : 11.465
t1/2 : 0.11
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