|
Details of : 2′,4′-Dihydroxyflavone
Canonical Smiles : C1=CC=C2C(=C1)C(=O)C=C(O2)C3=C(C=C(C=C3)O)O
Inchi Key : CZYNUKPCSYBXCE-UHFFFAOYSA-N
IUPAC : 2-(2,4-dihydroxyphenyl)chromen-4-one
Pubchem ID : 676290
Smiles : O=c1cc(-c2ccc(O)cc2O)oc2ccccc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 254.06
Volume : 256.396
Density : 0.991
nHA : 4
nHD : 2
nRot : 1
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 70.67
logS : -3.569
logP: 3.404
logD7.4 : 2.832
ABSORPTION
Caco-2 Permeability : -4.785
MDCK Permeability : 0.0000131112
Pgp-inhibitor : 0.005
Pgp-substrate : 0.676
HIA : 0.01
F20% : 0.994
F30% : 0.998
DISTRIBUTION
PPB : 0.980898
VD : 0.386
BBB Penetration : 0.026
Fu : 0.0258531
METABOLISM
CYP 1A2 inhibitor : 0.985
CYP 1A2 substrate : 0.322
CYP 2C19 inhibitor : 0.84
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.532
CYP 2C9 substrate : 0.927
CYP 2D6 inhibitor : 0.875
CYP 2D6 substrate : 0.891
CYP 3A4 inhibitor : 0.834
CYP 3A4 substrate : 0.168
|
|
MEDICINAL CHEMISTRY
QED : 0.7
SAscore : 2.118
Fsp : 0
MCE-18 : 16
NPscore : 0.867
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.08
DILI : 0.93
AMES Toxicity : 0.291
Rat Oral Acute Toxicity : 0.199
FDAMDD : 0.202
Skin Sensitization : 0.741
Carcinogencity : 0.583
Eye Corrosion : 0.007
Eye Irritation : 0.953
Respiratory Toxicity : 0.18
Bioconcentration Factor : 1.157
IGC50 : 4.783
LC50FM : 5.207
LC50DM : 5.229
NR-AR : 0.512
NR-AR-LBD: 0.118
NR-AhR : 0.961
NR-Aromatase : 0.899
NR-ER : 0.949
NR-ER-LBD : 0.978
NR-PPAR-gamma : 0.682
SR-ARE : 0.94
SR-ATAD5 : 0.942
SR-HSE : 0.835
SR-MMP : 0.969
SR-p53 : 0.867
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.372
t1/2 : 0.72
|
|