Canonical Smiles : Cc1=C(C=C2Ccc(Oc2=C1C)(C)Cccc(C)Cccc(C)Cccc(C)C)O
Inchi Key : Quedxnhftdjviy-Uhfffaoysa-N
IUPAC : 2,7,8-Trimethyl-2-(4,8,12-Trimethyltridecyl)-3,4-Dihydrochromen-6-Ol
Pubchem ID : 14986
Smiles : Cc1c(O)cc2c(c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.37
Volume : 485.402
Density : 0.858
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 : -6.926
logP: 9.347
logD7.4 : 6.556
ABSORPTION
Caco-2 Permeability : -4.855
MDCK Permeability : 0.00000758216
Pgp-inhibitor : 0.05
Pgp-substrate : 0
HIA : 0.003
F20% : 0.954
F30% : 0.956
DISTRIBUTION
PPB : 1.00603
VD : 5.329
BBB Penetration : 0.838
Fu : 0.0184624
METABOLISM
CYP 1A2 inhibitor : 0.1
CYP 1A2 substrate : 0.208
CYP 2C19 inhibitor : 0.316
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.16
CYP 2C9 substrate : 0.948
CYP 2D6 inhibitor : 0.219
CYP 2D6 substrate : 0.277
CYP 3A4 inhibitor : 0.331
CYP 3A4 substrate : 0.138
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MEDICINAL CHEMISTRY
QED : 0.37
SAscore : 3.786
Fsp : 0.786
MCE-18 : 53.04
NPscore : 1.571
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 : 0.021
H-HT : 0.181
DILI : 0.029
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.07
Skin Sensitization : 0.954
Carcinogencity : 0.029
Eye Corrosion : 0.01
Eye Irritation : 0.45
Respiratory Toxicity : 0.34
Bioconcentration Factor : 2.345
IGC50 : 5.546
LC50FM : 5.247
LC50DM : 6.278
NR-AR : 0.033
NR-AR-LBD: 0.003
NR-AhR : 0.12
NR-Aromatase : 0.621
NR-ER : 0.286
NR-ER-LBD : 0.572
NR-PPAR-gamma : 0.019
SR-ARE : 0.537
SR-ATAD5 : 0.002
SR-HSE : 0.148
SR-MMP : 0.938
SR-p53 : 0.042
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 : 8.243
t1/2 : 0.029
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