Canonical Smiles : Coc1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=Cc=Cc=C4)C=Co2
Inchi Key : Ovazjvlxwgekhq-Uhfffaoysa-N
IUPAC : 6-Methoxy-2-Phenylfuro[2,3-H]Chromen-4-One
Pubchem ID : 12305449
Smiles : COc1cc2c(=O)cc(-c3ccccc3)oc2c2ccoc12
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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 : -6.044
logP: 4.102
logD7.4 : 3.209
ABSORPTION
Caco-2 Permeability : -4.744
MDCK Permeability : 0.0000294424
Pgp-inhibitor : 0.958
Pgp-substrate : 0.027
HIA : 0.008
F20% : 0.007
F30% : 0.966
DISTRIBUTION
PPB : 0.899005
VD : 0.642
BBB Penetration : 0.014
Fu : 0.0849513
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.728
CYP 2C19 inhibitor : 0.885
CYP 2C19 substrate : 0.086
CYP 2C9 inhibitor : 0.822
CYP 2C9 substrate : 0.881
CYP 2D6 inhibitor : 0.357
CYP 2D6 substrate : 0.825
CYP 3A4 inhibitor : 0.672
CYP 3A4 substrate : 0.17
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MEDICINAL CHEMISTRY
QED : 0.555
SAscore : 2.352
Fsp : 0.056
MCE-18 : 20
NPscore : 0.94
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.361
DILI : 0.976
AMES Toxicity : 0.314
Rat Oral Acute Toxicity : 0.66
FDAMDD : 0.493
Skin Sensitization : 0.115
Carcinogencity : 0.858
Eye Corrosion : 0.003
Eye Irritation : 0.139
Respiratory Toxicity : 0.938
Bioconcentration Factor : 2.535
IGC50 : 4.41
LC50FM : 6.158
LC50DM : 5.862
NR-AR : 0.026
NR-AR-LBD: 0.023
NR-AhR : 0.97
NR-Aromatase : 0.897
NR-ER : 0.607
NR-ER-LBD : 0.159
NR-PPAR-gamma : 0.461
SR-ARE : 0.891
SR-ATAD5 : 0.913
SR-HSE : 0.133
SR-MMP : 0.744
SR-p53 : 0.858
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 : 6.4
t1/2 : 0.294
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