Canonical Smiles : Coc1=C(C(=C2C(=C1)Oc(=Cc2=O)C3=Cc=C(C=C3)O)O)Oc
Inchi Key : Ziiajiwlquvghb-Uhfffaoysa-N
IUPAC : 5-Hydroxy-2-(4-Hydroxyphenyl)-6,7-Dimethoxychromen-4-One
Pubchem ID : 188323
Smiles : COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.08
Volume : 308.569
Density : 1.018
nHA : 6
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 89.13
logS : -3.668
logP: 3.2
logD7.4 : 2.628
ABSORPTION
Caco-2 Permeability : -4.758
MDCK Permeability : 0.0000153856
Pgp-inhibitor : 0.575
Pgp-substrate : 0.398
HIA : 0.018
F20% : 0.006
F30% : 0.632
DISTRIBUTION
PPB : 0.938974
VD : 0.681
BBB Penetration : 0.008
Fu : 0.105011
METABOLISM
CYP 1A2 inhibitor : 0.922
CYP 1A2 substrate : 0.956
CYP 2C19 inhibitor : 0.68
CYP 2C19 substrate : 0.088
CYP 2C9 inhibitor : 0.756
CYP 2C9 substrate : 0.895
CYP 2D6 inhibitor : 0.474
CYP 2D6 substrate : 0.841
CYP 3A4 inhibitor : 0.521
CYP 3A4 substrate : 0.254
|
|
MEDICINAL CHEMISTRY
QED : 0.772
SAscore : 2.276
Fsp : 0.118
MCE-18 : 18
NPscore : 1.257
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.143
H-HT : 0.06
DILI : 0.837
AMES Toxicity : 0.427
Rat Oral Acute Toxicity : 0.074
FDAMDD : 0.12
Skin Sensitization : 0.707
Carcinogencity : 0.186
Eye Corrosion : 0.004
Eye Irritation : 0.793
Respiratory Toxicity : 0.23
Bioconcentration Factor : 1.407
IGC50 : 4.344
LC50FM : 5.129
LC50DM : 6.442
NR-AR : 0.015
NR-AR-LBD: 0.143
NR-AhR : 0.953
NR-Aromatase : 0.857
NR-ER : 0.868
NR-ER-LBD : 0.893
NR-PPAR-gamma : 0.954
SR-ARE : 0.903
SR-ATAD5 : 0.891
SR-HSE : 0.786
SR-MMP : 0.93
SR-p53 : 0.953
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.605
t1/2 : 0.781
|