Canonical Smiles : CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
Inchi Key : GVJHHUAWPYXKBD-IEOSBIPESA-N
IUPAC : (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Pubchem ID : 14985
Smiles : Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 430.38
Volume : 502.698
Density : 0.856
nHA : 2
nHD : 1
nRot : 12
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 1.091
Stereo Centers : 3
TPSA : 29.46
logS : -6.5
logP: 9.624
logD7.4 : 6.351
ABSORPTION
Caco-2 Permeability : -4.776
MDCK Permeability : 0.00000707469
Pgp-inhibitor : 0.023
Pgp-substrate : 0
HIA : 0.003
F20% : 0.964
F30% : 0.959
DISTRIBUTION
PPB : 1.01236
VD : 6.837
BBB Penetration : 0.813
Fu : 0.0198812
METABOLISM
CYP 1A2 inhibitor : 0.068
CYP 1A2 substrate : 0.209
CYP 2C19 inhibitor : 0.185
CYP 2C19 substrate : 0.932
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.033
CYP 2D6 substrate : 0.178
CYP 3A4 inhibitor : 0.212
CYP 3A4 substrate : 0.129
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MEDICINAL CHEMISTRY
QED : 0.359
SAscore : 3.78
Fsp : 0.793
MCE-18 : 56.077
NPscore : 1.5
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.175
DILI : 0.031
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.02
Skin Sensitization : 0.951
Carcinogencity : 0.024
Eye Corrosion : 0.004
Eye Irritation : 0.381
Respiratory Toxicity : 0.285
Bioconcentration Factor : 2.548
IGC50 : 5.486
LC50FM : 5.816
LC50DM : 6.369
NR-AR : 0.036
NR-AR-LBD: 0.003
NR-AhR : 0.114
NR-Aromatase : 0.694
NR-ER : 0.237
NR-ER-LBD : 0.35
NR-PPAR-gamma : 0.04
SR-ARE : 0.646
SR-ATAD5 : 0.001
SR-HSE : 0.087
SR-MMP : 0.807
SR-p53 : 0.057
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.28
t1/2 : 0.022
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