Canonical Smiles : CC1=CCC(C=CCC(=C)CCC1)(C)C
Inchi Key : HAVYZKHVTLAPDZ-PPGMXFKZSA-N
IUPAC : (1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
Pubchem ID : 5318102
Smiles : C=C1CC=CC(C)(C)CC=C(C)CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 0
nRing : 1
Max Ring : 11
nHet: 0
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -5.226
logP: 5.813
logD7.4 : 4.43
ABSORPTION
Caco-2 Permeability : -4.452
MDCK Permeability : 0.0000145247
Pgp-inhibitor : 0.01
Pgp-substrate : 0
HIA : 0.002
F20% : 0.89
F30% : 0.962
DISTRIBUTION
PPB : 0.945451
VD : 2.666
BBB Penetration : 0.759
Fu : 0.0530155
METABOLISM
CYP 1A2 inhibitor : 0.789
CYP 1A2 substrate : 0.356
CYP 2C19 inhibitor : 0.475
CYP 2C19 substrate : 0.409
CYP 2C9 inhibitor : 0.367
CYP 2C9 substrate : 0.883
CYP 2D6 inhibitor : 0.132
CYP 2D6 substrate : 0.853
CYP 3A4 inhibitor : 0.302
CYP 3A4 substrate : 0.193
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MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 3.887
Fsp : 0.6
MCE-18 : 12
NPscore : 3.043
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 : 0.008
H-HT : 0.169
DILI : 0.065
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.235
Skin Sensitization : 0.816
Carcinogencity : 0.889
Eye Corrosion : 0.821
Eye Irritation : 0.963
Respiratory Toxicity : 0.015
Bioconcentration Factor : 3.152
IGC50 : 3.691
LC50FM : 4.886
LC50DM : 6.035
NR-AR : 0.013
NR-AR-LBD: 0.004
NR-AhR : 0.019
NR-Aromatase : 0.018
NR-ER : 0.09
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.018
SR-ARE : 0.06
SR-ATAD5 : 0.003
SR-HSE : 0.123
SR-MMP : 0.458
SR-p53 : 0.006
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 : 6.651
t1/2 : 0.123
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