Canonical Smiles : COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O)OC
Inchi Key : IODGQWWTJYDCLN-UHFFFAOYSA-N
IUPAC : 5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Pubchem ID : 630253
Smiles : COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.07
Volume : 317.359
Density : 1.04
nHA : 7
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 109.36
logS : -3.743
logP: 3.169
logD7.4 : 2.327
ABSORPTION
Caco-2 Permeability : -4.885
MDCK Permeability : 0.0000142376
Pgp-inhibitor : 0.974
Pgp-substrate : 0.002
HIA : 0.041
F20% : 0.006
F30% : 0.026
DISTRIBUTION
PPB : 0.93241
VD : 0.68
BBB Penetration : 0.004
Fu : 0.12386
METABOLISM
CYP 1A2 inhibitor : 0.85
CYP 1A2 substrate : 0.939
CYP 2C19 inhibitor : 0.194
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.78
CYP 2C9 substrate : 0.848
CYP 2D6 inhibitor : 0.354
CYP 2D6 substrate : 0.303
CYP 3A4 inhibitor : 0.299
CYP 3A4 substrate : 0.163
|
|
MEDICINAL CHEMISTRY
QED : 0.633
SAscore : 2.545
Fsp : 0.118
MCE-18 : 19
NPscore : 1.361
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.159
H-HT : 0.109
DILI : 0.971
AMES Toxicity : 0.481
Rat Oral Acute Toxicity : 0.218
FDAMDD : 0.048
Skin Sensitization : 0.726
Carcinogencity : 0.207
Eye Corrosion : 0.003
Eye Irritation : 0.708
Respiratory Toxicity : 0.082
Bioconcentration Factor : 1.027
IGC50 : 3.932
LC50FM : 4.52
LC50DM : 6.085
NR-AR : 0.014
NR-AR-LBD: 0.119
NR-AhR : 0.967
NR-Aromatase : 0.898
NR-ER : 0.815
NR-ER-LBD : 0.821
NR-PPAR-gamma : 0.951
SR-ARE : 0.864
SR-ATAD5 : 0.891
SR-HSE : 0.524
SR-MMP : 0.935
SR-p53 : 0.954
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.401
t1/2 : 0.827
|