Canonical Smiles : COC1=C(OC2=C(C1=O)C=C3C=COC3=C2)C4=CC=CC=C4
Inchi Key : NEPXOYCAYKISIF-UHFFFAOYSA-N
IUPAC : 6-methoxy-7-phenylfuro[3,2-g]chromen-5-one
Pubchem ID : 15160714
Smiles : COC1=C(OC2=C(C1=O)C=C3C=COC3=C2)C4=CC=CC=C4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.07
Volume : 297.091
Density : 0.983
nHA : 4
nHD : 0
nRot : 2
nRing : 4
Max Ring : 13
nHet: 4
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 0
TPSA : 52.58
logS : -5.013
logP: 4.098
logD7.4 : 3.247
ABSORPTION
Caco-2 Permeability : -4.741
MDCK Permeability : 0.0000224845
Pgp-inhibitor : 0.996
Pgp-substrate : 0.021
HIA : 0.004
F20% : 0.003
F30% : 0.056
DISTRIBUTION
PPB : 0.943006
VD : 0.548
BBB Penetration : 0.017
Fu : 0.0519459
METABOLISM
CYP 1A2 inhibitor : 0.968
CYP 1A2 substrate : 0.723
CYP 2C19 inhibitor : 0.911
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.738
CYP 2C9 substrate : 0.879
CYP 2D6 inhibitor : 0.469
CYP 2D6 substrate : 0.601
CYP 3A4 inhibitor : 0.445
CYP 3A4 substrate : 0.183
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MEDICINAL CHEMISTRY
QED : 0.555
SAscore : 2.259
Fsp : 0.056
MCE-18 : 20
NPscore : 0.784
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.073
H-HT : 0.136
DILI : 0.969
AMES Toxicity : 0.282
Rat Oral Acute Toxicity : 0.37
FDAMDD : 0.759
Skin Sensitization : 0.125
Carcinogencity : 0.705
Eye Corrosion : 0.003
Eye Irritation : 0.694
Respiratory Toxicity : 0.6
Bioconcentration Factor : 2.785
IGC50 : 4.681
LC50FM : 6.238
LC50DM : 6.217
NR-AR : 0.065
NR-AR-LBD: 0.054
NR-AhR : 0.929
NR-Aromatase : 0.882
NR-ER : 0.69
NR-ER-LBD : 0.085
NR-PPAR-gamma : 0.4
SR-ARE : 0.805
SR-ATAD5 : 0.899
SR-HSE : 0.044
SR-MMP : 0.481
SR-p53 : 0.883
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.773
t1/2 : 0.251
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