Canonical Smiles : CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)O)O)O
Inchi Key : KIJPCEZNJSGANY-QQIFUZDSSA-N
IUPAC : 5,6-dihydroxy-2-phenyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Pubchem ID : 44258406
Smiles : CC1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.11
Volume : 395.567
Density : 1.052
nHA : 9
nHD : 5
nRot : 3
nRing : 4
Max Ring : 10
nHet: 9
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 149.82
logS : -3.615
logP: 1.838
logD7.4 : 1.876
ABSORPTION
Caco-2 Permeability : -5.783
MDCK Permeability : 0.0000115325
Pgp-inhibitor : 0.01
Pgp-substrate : 0.594
HIA : 0.574
F20% : 0.035
F30% : 0.997
DISTRIBUTION
PPB : 0.868113
VD : 0.903
BBB Penetration : 0.035
Fu : 0.0918637
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.085
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.106
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.36
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.186
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.048
|
|
MEDICINAL CHEMISTRY
QED : 0.395
SAscore : 3.822
Fsp : 0.286
MCE-18 : 84.259
NPscore : 1.922
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.057
DILI : 0.955
AMES Toxicity : 0.575
Rat Oral Acute Toxicity : 0.067
FDAMDD : 0.017
Skin Sensitization : 0.22
Carcinogencity : 0.716
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.081
Bioconcentration Factor : 0.941
IGC50 : 3.879
LC50FM : 4.589
LC50DM : 5.863
NR-AR : 0.015
NR-AR-LBD: 0.391
NR-AhR : 0.934
NR-Aromatase : 0.889
NR-ER : 0.165
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.974
SR-ARE : 0.752
SR-ATAD5 : 0.642
SR-HSE : 0.745
SR-MMP : 0.784
SR-p53 : 0.907
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.846
t1/2 : 0.505
|