Canonical Smiles : COC1=CC(=O)OC1=C(C=CC2=CC=CC=C2)OC
Inchi Key : KCEXIHRAFXNPSN-BRBUPDJYSA-N
IUPAC : (5E)-4-methoxy-5-[(E)-1-methoxy-3-phenylprop-2-enylidene]furan-2-one
Pubchem ID : 101306872
Smiles : COC1=CC(=O)OC1=C(C=CC2=CC=CC=C2)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 258.09
Volume : 267.589
Density : 0.965
nHA : 4
nHD : 0
nRot : 4
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.286
Stereo Centers : 0
TPSA : 44.76
logS : -3.454
logP: 3.098
logD7.4 : 3.351
ABSORPTION
Caco-2 Permeability : -4.599
MDCK Permeability : 0.0000310875
Pgp-inhibitor : 0.984
Pgp-substrate : 0.006
HIA : 0.028
F20% : 1
F30% : 0.994
DISTRIBUTION
PPB : 0.987801
VD : 0.858
BBB Penetration : 0.512
Fu : 0.0267536
METABOLISM
CYP 1A2 inhibitor : 0.991
CYP 1A2 substrate : 0.813
CYP 2C19 inhibitor : 0.965
CYP 2C19 substrate : 0.426
CYP 2C9 inhibitor : 0.935
CYP 2C9 substrate : 0.108
CYP 2D6 inhibitor : 0.875
CYP 2D6 substrate : 0.15
CYP 3A4 inhibitor : 0.803
CYP 3A4 substrate : 0.408
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MEDICINAL CHEMISTRY
QED : 0.615
SAscore : 3.005
Fsp : 0.133
MCE-18 : 22
NPscore : 0.774
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.764
DILI : 0.084
AMES Toxicity : 0.444
Rat Oral Acute Toxicity : 0.176
FDAMDD : 0.346
Skin Sensitization : 0.976
Carcinogencity : 0.074
Eye Corrosion : 0.053
Eye Irritation : 0.856
Respiratory Toxicity : 0.911
Bioconcentration Factor : 0.699
IGC50 : 2.996
LC50FM : 4.44
LC50DM : 5.073
NR-AR : 0.557
NR-AR-LBD: 0.355
NR-AhR : 0.064
NR-Aromatase : 0.462
NR-ER : 0.531
NR-ER-LBD : 0.322
NR-PPAR-gamma : 0.069
SR-ARE : 0.798
SR-ATAD5 : 0.643
SR-HSE : 0.77
SR-MMP : 0.201
SR-p53 : 0.802
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.794
t1/2 : 0.879
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