|
Details of : 5, 7-dihydroxyflavanone
Canonical Smiles : CCCCCCCCCCCCCCCCCC(=O)OC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)OC
Inchi Key : KNBDMEISNHDORT-UHFFFAOYSA-N
IUPAC : [5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] octadecanoate
Pubchem ID : 85061667
Smiles : CCCCCCCCCCCCCCCCCC(=O)OC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 568.34
Volume : 611.39
Density : 0.93
nHA : 7
nHD : 2
nRot : 20
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 19
Flexibility : 1.053
Stereo Centers : 1
TPSA : 102.29
logS : -4.555
logP: 9.356
logD7.4 : 5.097
ABSORPTION
Caco-2 Permeability : -5.037
MDCK Permeability : 0.0000149021
Pgp-inhibitor : 0.976
Pgp-substrate : 0.029
HIA : 0.007
F20% : 1
F30% : 0.983
DISTRIBUTION
PPB : 0.997266
VD : 0.676
BBB Penetration : 0.02
Fu : 0.00461541
METABOLISM
CYP 1A2 inhibitor : 0.177
CYP 1A2 substrate : 0.22
CYP 2C19 inhibitor : 0.876
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.54
CYP 2C9 substrate : 0.993
CYP 2D6 inhibitor : 0.525
CYP 2D6 substrate : 0.607
CYP 3A4 inhibitor : 0.651
CYP 3A4 substrate : 0.083
|
|
MEDICINAL CHEMISTRY
QED : 0.099
SAscore : 3.177
Fsp : 0.588
MCE-18 : 58.407
NPscore : 0.917
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.071
H-HT : 0.037
DILI : 0.891
AMES Toxicity : 0.139
Rat Oral Acute Toxicity : 0.874
FDAMDD : 0.692
Skin Sensitization : 0.959
Carcinogencity : 0.053
Eye Corrosion : 0.004
Eye Irritation : 0.769
Respiratory Toxicity : 0.908
Bioconcentration Factor : 0.815
IGC50 : 6.261
LC50FM : 5.177
LC50DM : 6.518
NR-AR : 0.104
NR-AR-LBD: 0.012
NR-AhR : 0.753
NR-Aromatase : 0.397
NR-ER : 0.623
NR-ER-LBD : 0.741
NR-PPAR-gamma : 0.958
SR-ARE : 0.872
SR-ATAD5 : 0.036
SR-HSE : 0.896
SR-MMP : 0.971
SR-p53 : 0.815
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.985
t1/2 : 0.147
|
|