Canonical Smiles : COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC4=C(C(=C3)OC)OCO4)OC
Inchi Key : HZHNYQLMLQAKSH-UHFFFAOYSA-N
IUPAC : 3,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
Pubchem ID : 12305452
Smiles : COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC4=C(C(=C3)OC)OCO4)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.09
Volume : 343.394
Density : 1.037
nHA : 7
nHD : 0
nRot : 4
nRing : 4
Max Ring : 10
nHet: 7
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 0
TPSA : 76.36
logS : -5.225
logP: 3.521
logD7.4 : 3.244
ABSORPTION
Caco-2 Permeability : -4.672
MDCK Permeability : 0.0000555404
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.003
F20% : 0.002
F30% : 0.008
DISTRIBUTION
PPB : 0.821596
VD : 0.923
BBB Penetration : 0.077
Fu : 0.130614
METABOLISM
CYP 1A2 inhibitor : 0.919
CYP 1A2 substrate : 0.946
CYP 2C19 inhibitor : 0.956
CYP 2C19 substrate : 0.534
CYP 2C9 inhibitor : 0.815
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.817
CYP 2D6 substrate : 0.932
CYP 3A4 inhibitor : 0.959
CYP 3A4 substrate : 0.307
|
|
MEDICINAL CHEMISTRY
QED : 0.71
SAscore : 2.382
Fsp : 0.211
MCE-18 : 45.913
NPscore : 0.767
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.038
H-HT : 0.211
DILI : 0.952
AMES Toxicity : 0.488
Rat Oral Acute Toxicity : 0.032
FDAMDD : 0.389
Skin Sensitization : 0.161
Carcinogencity : 0.841
Eye Corrosion : 0.003
Eye Irritation : 0.106
Respiratory Toxicity : 0.311
Bioconcentration Factor : 2.398
IGC50 : 4.356
LC50FM : 5.994
LC50DM : 6.461
NR-AR : 0.038
NR-AR-LBD: 0.138
NR-AhR : 0.939
NR-Aromatase : 0.715
NR-ER : 0.244
NR-ER-LBD : 0.117
NR-PPAR-gamma : 0.006
SR-ARE : 0.796
SR-ATAD5 : 0.912
SR-HSE : 0.057
SR-MMP : 0.565
SR-p53 : 0.919
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.089
t1/2 : 0.313
|