Canonical Smiles : CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C
Inchi Key : JKQXZKUSFCKOGQ-QAYBQHTQSA-N
IUPAC : (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Pubchem ID : 5280899
Smiles : CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 568.43
Volume : 671.862
Density : 0.846
nHA : 2
nHD : 2
nRot : 10
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0.476
Stereo Centers : 2
TPSA : 40.46
logS : -7.119
logP: 9.238
logD7.4 : 5.66
ABSORPTION
Caco-2 Permeability : -5.949
MDCK Permeability : 0.0000217654
Pgp-inhibitor : 0.999
Pgp-substrate : 0.906
HIA : 0.118
F20% : 0.005
F30% : 0.011
DISTRIBUTION
PPB : 0.990829
VD : 4.942
BBB Penetration : 0.011
Fu : 0.0256484
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.62
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.98
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.375
CYP 2D6 inhibitor : 0.615
CYP 2D6 substrate : 0.976
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.929
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MEDICINAL CHEMISTRY
QED : 0.257
SAscore : 4.577
Fsp : 0.45
MCE-18 : 50.069
NPscore : 1.3
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 : 0.842
H-HT : 0.189
DILI : 0.001
AMES Toxicity : 0.206
Rat Oral Acute Toxicity : 0.132
FDAMDD : 0.954
Skin Sensitization : 0.983
Carcinogencity : 0.047
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.662
Bioconcentration Factor : 1.628
IGC50 : 5.368
LC50FM : 6.906
LC50DM : 6.209
NR-AR : 0.003
NR-AR-LBD: 0.007
NR-AhR : 0.057
NR-Aromatase : 0.92
NR-ER : 0.035
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.054
SR-ARE : 0.992
SR-ATAD5 : 0.05
SR-HSE : 0.896
SR-MMP : 0.976
SR-p53 : 0.94
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 : 1.078
t1/2 : 0.21
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