Canonical Smiles : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C
Inchi Key : ANVAOWXLWRTKGA-NTXLUARGSA-N
IUPAC : 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Pubchem ID : 6419725
Smiles : CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(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 : 1
TPSA : 0
logS : -7.975
logP: 11.1
logD7.4 : 6.651
ABSORPTION
Caco-2 Permeability : -5.634
MDCK Permeability : 0.00000765675
Pgp-inhibitor : 0.999
Pgp-substrate : 0.353
HIA : 0.038
F20% : 0.013
F30% : 0.187
DISTRIBUTION
PPB : 1.02141
VD : 7.562
BBB Penetration : 0
Fu : 0.0203486
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.626
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.986
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.72
CYP 2D6 inhibitor : 0.695
CYP 2D6 substrate : 0.979
CYP 3A4 inhibitor : 0.148
CYP 3A4 substrate : 0.914
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MEDICINAL CHEMISTRY
QED : 0.192
SAscore : 4.361
Fsp : 0.45
MCE-18 : 45.517
NPscore : 1.829
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 : 0.783
H-HT : 0.435
DILI : 0.003
AMES Toxicity : 0.124
Rat Oral Acute Toxicity : 0.19
FDAMDD : 0.969
Skin Sensitization : 0.986
Carcinogencity : 0.045
Eye Corrosion : 0.003
Eye Irritation : 0.101
Respiratory Toxicity : 0.231
Bioconcentration Factor : 1.845
IGC50 : 5.794
LC50FM : 7.85
LC50DM : 6.985
NR-AR : 0.001
NR-AR-LBD: 0.004
NR-AhR : 0.065
NR-Aromatase : 0.956
NR-ER : 0.058
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.007
SR-ARE : 0.991
SR-ATAD5 : 0.016
SR-HSE : 0.977
SR-MMP : 0.976
SR-p53 : 0.995
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 : 0.671
t1/2 : 0.036
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