Canonical Smiles : COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC
Inchi Key : DFMAXQKDIGCMTL-UHFFFAOYSA-N
IUPAC : 4,9-dimethoxyfuro[3,2-g]chromen-7-one
Pubchem ID : 68079
Smiles : COc1c2ccoc2c(OC)c2oc(=O)ccc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.05
Volume : 235.867
Density : 1.043
nHA : 5
nHD : 0
nRot : 2
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 0
TPSA : 61.81
logS : -3.669
logP: 2.132
logD7.4 : 2.395
ABSORPTION
Caco-2 Permeability : -4.738
MDCK Permeability : 0.0000386155
Pgp-inhibitor : 0.031
Pgp-substrate : 0.002
HIA : 0.015
F20% : 0.006
F30% : 0.012
DISTRIBUTION
PPB : 0.746894
VD : 0.873
BBB Penetration : 0.057
Fu : 0.20292
METABOLISM
CYP 1A2 inhibitor : 0.978
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.629
CYP 2C19 substrate : 0.386
CYP 2C9 inhibitor : 0.392
CYP 2C9 substrate : 0.802
CYP 2D6 inhibitor : 0.738
CYP 2D6 substrate : 0.693
CYP 3A4 inhibitor : 0.699
CYP 3A4 substrate : 0.354
|
|
MEDICINAL CHEMISTRY
QED : 0.65
SAscore : 2.561
Fsp : 0.154
MCE-18 : 16
NPscore : 1.248
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 : 0.037
H-HT : 0.71
DILI : 0.961
AMES Toxicity : 0.183
Rat Oral Acute Toxicity : 0.924
FDAMDD : 0.03
Skin Sensitization : 0.213
Carcinogencity : 0.846
Eye Corrosion : 0.003
Eye Irritation : 0.143
Respiratory Toxicity : 0.853
Bioconcentration Factor : 1.645
IGC50 : 2.907
LC50FM : 3.738
LC50DM : 4.785
NR-AR : 0.25
NR-AR-LBD: 0.012
NR-AhR : 0.943
NR-Aromatase : 0.809
NR-ER : 0.057
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.082
SR-ARE : 0.365
SR-ATAD5 : 0.295
SR-HSE : 0.03
SR-MMP : 0.313
SR-p53 : 0.676
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 13.106
t1/2 : 0.7
|