Canonical Smiles : CC(C)CCCC(C)CCCC(C)CCCC1(CCC2=C(O1)C=CC(=C2)O)C
Inchi Key : DFUSDJMZWQVQSF-XLGIIRLISA-N
IUPAC : (2R)-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Pubchem ID : 58866062
Smiles : CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(O)ccc2O1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 388.33
Volume : 450.81
Density : 0.861
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 : -6.666
logP: 8.676
logD7.4 : 6.174
ABSORPTION
Caco-2 Permeability : -4.812
MDCK Permeability : 0.00000921584
Pgp-inhibitor : 0.182
Pgp-substrate : 0
HIA : 0.002
F20% : 0.922
F30% : 0.847
DISTRIBUTION
PPB : 0.993337
VD : 3.211
BBB Penetration : 0.682
Fu : 0.0165031
METABOLISM
CYP 1A2 inhibitor : 0.134
CYP 1A2 substrate : 0.191
CYP 2C19 inhibitor : 0.425
CYP 2C19 substrate : 0.631
CYP 2C9 inhibitor : 0.203
CYP 2C9 substrate : 0.966
CYP 2D6 inhibitor : 0.374
CYP 2D6 substrate : 0.395
CYP 3A4 inhibitor : 0.544
CYP 3A4 substrate : 0.145
|
|
MEDICINAL CHEMISTRY
QED : 0.394
SAscore : 3.606
Fsp : 0.769
MCE-18 : 46.957
NPscore : 1.409
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 : 0.062
H-HT : 0.288
DILI : 0.046
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.13
Skin Sensitization : 0.953
Carcinogencity : 0.044
Eye Corrosion : 0.038
Eye Irritation : 0.317
Respiratory Toxicity : 0.432
Bioconcentration Factor : 2.22
IGC50 : 5.444
LC50FM : 4.19
LC50DM : 5.79
NR-AR : 0.008
NR-AR-LBD: 0.004
NR-AhR : 0.027
NR-Aromatase : 0.398
NR-ER : 0.886
NR-ER-LBD : 0.843
NR-PPAR-gamma : 0.018
SR-ARE : 0.348
SR-ATAD5 : 0.005
SR-HSE : 0.124
SR-MMP : 0.967
SR-p53 : 0.092
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 : 8.489
t1/2 : 0.08
|