Canonical Smiles : COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Inchi Key : BGEBZHIAGXMEMV-UHFFFAOYSA-N
IUPAC : 4-methoxyfuro[3,2-g]chromen-7-one
Pubchem ID : 2355
Smiles : COc1c2ccoc2cc2oc(=O)ccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.04
Volume : 209.781
Density : 1.03
nHA : 4
nHD : 0
nRot : 1
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 0
TPSA : 52.58
logS : -3.393
logP: 2.381
logD7.4 : 2.564
ABSORPTION
Caco-2 Permeability : -4.783
MDCK Permeability : 0.0000282248
Pgp-inhibitor : 0.009
Pgp-substrate : 0.931
HIA : 0.006
F20% : 0.117
F30% : 0.989
DISTRIBUTION
PPB : 0.852371
VD : 0.618
BBB Penetration : 0.034
Fu : 0.142672
METABOLISM
CYP 1A2 inhibitor : 0.988
CYP 1A2 substrate : 0.95
CYP 2C19 inhibitor : 0.704
CYP 2C19 substrate : 0.121
CYP 2C9 inhibitor : 0.127
CYP 2C9 substrate : 0.865
CYP 2D6 inhibitor : 0.793
CYP 2D6 substrate : 0.875
CYP 3A4 inhibitor : 0.592
CYP 3A4 substrate : 0.328
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MEDICINAL CHEMISTRY
QED : 0.586
SAscore : 2.404
Fsp : 0.083
MCE-18 : 15
NPscore : 1.039
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 : 0.251
H-HT : 0.31
DILI : 0.887
AMES Toxicity : 0.061
Rat Oral Acute Toxicity : 0.386
FDAMDD : 0.245
Skin Sensitization : 0.27
Carcinogencity : 0.863
Eye Corrosion : 0.007
Eye Irritation : 0.922
Respiratory Toxicity : 0.627
Bioconcentration Factor : 2.11
IGC50 : 3.879
LC50FM : 4.124
LC50DM : 5.916
NR-AR : 0.253
NR-AR-LBD: 0.01
NR-AhR : 0.876
NR-Aromatase : 0.09
NR-ER : 0.211
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.023
SR-ARE : 0.333
SR-ATAD5 : 0.551
SR-HSE : 0.28
SR-MMP : 0.233
SR-p53 : 0.714
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 : 12.128
t1/2 : 0.462
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