Canonical Smiles : CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O
Inchi Key : GZIFEOYASATJEH-VHFRWLAGSA-N
IUPAC : (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Pubchem ID : 92094
Smiles : Cc1cc(O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 402.35
Volume : 468.106
Density : 0.86
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 : -6.674
logP: 9.057
logD7.4 : 6.446
ABSORPTION
Caco-2 Permeability : -4.914
MDCK Permeability : 0.0000086827
Pgp-inhibitor : 0.028
Pgp-substrate : 0
HIA : 0.002
F20% : 0.956
F30% : 0.93
DISTRIBUTION
PPB : 1.00015
VD : 4.213
BBB Penetration : 0.841
Fu : 0.0178305
METABOLISM
CYP 1A2 inhibitor : 0.126
CYP 1A2 substrate : 0.203
CYP 2C19 inhibitor : 0.459
CYP 2C19 substrate : 0.83
CYP 2C9 inhibitor : 0.203
CYP 2C9 substrate : 0.951
CYP 2D6 inhibitor : 0.48
CYP 2D6 substrate : 0.277
CYP 3A4 inhibitor : 0.539
CYP 3A4 substrate : 0.131
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MEDICINAL CHEMISTRY
QED : 0.381
SAscore : 3.74
Fsp : 0.778
MCE-18 : 50
NPscore : 1.643
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 : 0.039
H-HT : 0.189
DILI : 0.021
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.255
Skin Sensitization : 0.961
Carcinogencity : 0.031
Eye Corrosion : 0.006
Eye Irritation : 0.105
Respiratory Toxicity : 0.422
Bioconcentration Factor : 2.562
IGC50 : 5.403
LC50FM : 4.79
LC50DM : 5.911
NR-AR : 0.022
NR-AR-LBD: 0.003
NR-AhR : 0.03
NR-Aromatase : 0.348
NR-ER : 0.756
NR-ER-LBD : 0.724
NR-PPAR-gamma : 0.018
SR-ARE : 0.257
SR-ATAD5 : 0.002
SR-HSE : 0.089
SR-MMP : 0.956
SR-p53 : 0.069
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 : 8.123
t1/2 : 0.062
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