Canonical Smiles : Cc1=C(C(Ccc1)(C)C)C=Cc(=Cc=Cc(=Cc=Cc=C(C)C=Cc=C(C)C=Cc2=C(Cccc2(C)C)C)C)C
Inchi Key : Oenhqhleoonyie-Jltxgrslsa-N
IUPAC : 1,3,3-Trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyl-18-(2,6,6-Trimethylcyclohexen-1-Yl)Octadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]Cyclohexene
Pubchem ID : 5280489
Smiles : CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 536.44
Volume : 654.282
Density : 0.82
nHA : 0
nHD : 0
nRot : 10
nRing : 2
Max Ring : 6
nHet: 0
fChar : 0
nRig : 21
Flexibility : 0.476
Stereo Centers : 0
TPSA : 0
logS : -7.973
logP: 11.15
logD7.4 : 6.646
ABSORPTION
Caco-2 Permeability : -6.003
MDCK Permeability : 0.00000778675
Pgp-inhibitor : 1
Pgp-substrate : 0.437
HIA : 0.117
F20% : 0.011
F30% : 0.318
DISTRIBUTION
PPB : 1.01535
VD : 7.328
BBB Penetration : 0
Fu : 0.0213032
METABOLISM
CYP 1A2 inhibitor : 0.107
CYP 1A2 substrate : 0.788
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.989
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.643
CYP 2D6 inhibitor : 0.842
CYP 2D6 substrate : 0.986
CYP 3A4 inhibitor : 0.08
CYP 3A4 substrate : 0.924
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MEDICINAL CHEMISTRY
QED : 0.244
SAscore : 3.693
Fsp : 0.45
MCE-18 : 25.517
NPscore : 1.127
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.853
H-HT : 0.281
DILI : 0.009
AMES Toxicity : 0.128
Rat Oral Acute Toxicity : 0.132
FDAMDD : 0.874
Skin Sensitization : 0.988
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.229
Respiratory Toxicity : 0.313
Bioconcentration Factor : 1.472
IGC50 : 5.641
LC50FM : 7.267
LC50DM : 6.531
NR-AR : 0.004
NR-AR-LBD: 0.008
NR-AhR : 0.224
NR-Aromatase : 0.968
NR-ER : 0.057
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.012
SR-ARE : 0.992
SR-ATAD5 : 0.069
SR-HSE : 0.983
SR-MMP : 0.981
SR-p53 : 0.997
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.229
t1/2 : 0.076
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