Canonical Smiles : C1=Cc(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Inchi Key : Yxolazrvsswppt-Uhfffaoysa-N
IUPAC : 2-(2,4-Dihydroxyphenyl)-3,5,7-Trihydroxychromen-4-One
Pubchem ID : 5281670
Smiles : O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.04
Volume : 282.767
Density : 1.068
nHA : 7
nHD : 5
nRot : 1
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 131.36
logS : -3.497
logP: 2.079
logD7.4 : 1.942
ABSORPTION
Caco-2 Permeability : -5.182
MDCK Permeability : 0.00000700345
Pgp-inhibitor : 0.005
Pgp-substrate : 0.007
HIA : 0.012
F20% : 0.939
F30% : 0.998
DISTRIBUTION
PPB : 0.962477
VD : 0.551
BBB Penetration : 0.011
Fu : 0.0623131
METABOLISM
CYP 1A2 inhibitor : 0.953
CYP 1A2 substrate : 0.116
CYP 2C19 inhibitor : 0.087
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.636
CYP 2C9 substrate : 0.826
CYP 2D6 inhibitor : 0.587
CYP 2D6 substrate : 0.242
CYP 3A4 inhibitor : 0.618
CYP 3A4 substrate : 0.051
|
|
MEDICINAL CHEMISTRY
QED : 0.464
SAscore : 2.613
Fsp : 0
MCE-18 : 19
NPscore : 1.598
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.157
H-HT : 0.067
DILI : 0.979
AMES Toxicity : 0.616
Rat Oral Acute Toxicity : 0.053
FDAMDD : 0.386
Skin Sensitization : 0.87
Carcinogencity : 0.035
Eye Corrosion : 0.009
Eye Irritation : 0.931
Respiratory Toxicity : 0.057
Bioconcentration Factor : 1.016
IGC50 : 4.189
LC50FM : 5.27
LC50DM : 5.301
NR-AR : 0.01
NR-AR-LBD: 0.24
NR-AhR : 0.973
NR-Aromatase : 0.91
NR-ER : 0.963
NR-ER-LBD : 0.991
NR-PPAR-gamma : 0.962
SR-ARE : 0.842
SR-ATAD5 : 0.476
SR-HSE : 0.639
SR-MMP : 0.971
SR-p53 : 0.893
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.912
t1/2 : 0.931
|