Canonical Smiles : CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C
Inchi Key : KBPHJBAIARWVSC-RGZFRNHPSA-N
IUPAC : (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-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 : 5281243
Smiles : CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(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 : 3
TPSA : 40.46
logS : -6.746
logP: 9.133
logD7.4 : 5.672
ABSORPTION
Caco-2 Permeability : -5.567
MDCK Permeability : 0.0000211852
Pgp-inhibitor : 0.999
Pgp-substrate : 0.892
HIA : 0.389
F20% : 0.01
F30% : 0.009
DISTRIBUTION
PPB : 0.995958
VD : 4.559
BBB Penetration : 0.008
Fu : 0.0243089
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.531
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.976
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.576
CYP 2D6 inhibitor : 0.377
CYP 2D6 substrate : 0.969
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.921
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MEDICINAL CHEMISTRY
QED : 0.203
SAscore : 4.96
Fsp : 0.45
MCE-18 : 50.069
NPscore : 2.115
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 : 0.627
H-HT : 0.157
DILI : 0.001
AMES Toxicity : 0.359
Rat Oral Acute Toxicity : 0.193
FDAMDD : 0.986
Skin Sensitization : 0.971
Carcinogencity : 0.044
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.357
Bioconcentration Factor : 2.052
IGC50 : 5.582
LC50FM : 7.757
LC50DM : 7.089
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0.048
NR-Aromatase : 0.897
NR-ER : 0.04
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.016
SR-ARE : 0.991
SR-ATAD5 : 0.011
SR-HSE : 0.853
SR-MMP : 0.972
SR-p53 : 0.949
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 : 1.066
t1/2 : 0.134
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