Canonical Smiles : Coc1=C(C=C(C=C1)C2=Coc3=C(C2=O)C=Cc(=C3)O)O
Inchi Key : Zzajqopswwvmbi-Uhfffaoysa-N
IUPAC : 7-Hydroxy-3-(3-Hydroxy-4-Methoxyphenyl)Chromen-4-One
Pubchem ID : 5280448
Smiles : COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.07
Volume : 282.482
Density : 1.006
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 79.9
logS : -3.628
logP: 2.701
logD7.4 : 2.658
ABSORPTION
Caco-2 Permeability : -4.686
MDCK Permeability : 0.0000143457
Pgp-inhibitor : 0.004
Pgp-substrate : 0.99
HIA : 0.005
F20% : 0.012
F30% : 0.14
DISTRIBUTION
PPB : 0.968018
VD : 0.438
BBB Penetration : 0.041
Fu : 0.0294716
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.849
CYP 2C19 inhibitor : 0.806
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.577
CYP 2C9 substrate : 0.926
CYP 2D6 inhibitor : 0.894
CYP 2D6 substrate : 0.904
CYP 3A4 inhibitor : 0.87
CYP 3A4 substrate : 0.2
|
|
MEDICINAL CHEMISTRY
QED : 0.756
SAscore : 2.182
Fsp : 0.062
MCE-18 : 17
NPscore : 1.008
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 : 0.057
H-HT : 0.088
DILI : 0.58
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.223
FDAMDD : 0.344
Skin Sensitization : 0.852
Carcinogencity : 0.409
Eye Corrosion : 0.008
Eye Irritation : 0.942
Respiratory Toxicity : 0.298
Bioconcentration Factor : 1.239
IGC50 : 4.699
LC50FM : 5.406
LC50DM : 6.307
NR-AR : 0.639
NR-AR-LBD: 0.21
NR-AhR : 0.964
NR-Aromatase : 0.759
NR-ER : 0.968
NR-ER-LBD : 0.982
NR-PPAR-gamma : 0.138
SR-ARE : 0.914
SR-ATAD5 : 0.961
SR-HSE : 0.773
SR-MMP : 0.958
SR-p53 : 0.875
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.513
t1/2 : 0.865
|