Canonical Smiles : Coc1=C2C=Coc2=Cc3=C1C(=O)C=C(O3)C4=Cc=Cc=C4
Inchi Key : Qnwojwlifbmwkq-Uhfffaoysa-N
IUPAC : 4-Methoxy-7-Phenylfuro[3,2-G]Chromen-5-One
Pubchem ID : 5320607
Smiles : COc1c2ccoc2cc2oc(-c3ccccc3)cc(=O)c12
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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 : -5.791
logP: 4.527
logD7.4 : 3.08
ABSORPTION
Caco-2 Permeability : -4.755
MDCK Permeability : 0.0000220473
Pgp-inhibitor : 0.994
Pgp-substrate : 0.848
HIA : 0.006
F20% : 0.032
F30% : 0.987
DISTRIBUTION
PPB : 0.936464
VD : 0.508
BBB Penetration : 0.011
Fu : 0.0622459
METABOLISM
CYP 1A2 inhibitor : 0.98
CYP 1A2 substrate : 0.833
CYP 2C19 inhibitor : 0.93
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.833
CYP 2C9 substrate : 0.905
CYP 2D6 inhibitor : 0.497
CYP 2D6 substrate : 0.869
CYP 3A4 inhibitor : 0.59
CYP 3A4 substrate : 0.19
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MEDICINAL CHEMISTRY
QED : 0.555
SAscore : 2.329
Fsp : 0.056
MCE-18 : 20
NPscore : 1.06
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 : 0.204
H-HT : 0.069
DILI : 0.919
AMES Toxicity : 0.543
Rat Oral Acute Toxicity : 0.43
FDAMDD : 0.487
Skin Sensitization : 0.516
Carcinogencity : 0.665
Eye Corrosion : 0.003
Eye Irritation : 0.87
Respiratory Toxicity : 0.793
Bioconcentration Factor : 2.925
IGC50 : 4.552
LC50FM : 5.872
LC50DM : 6.506
NR-AR : 0.017
NR-AR-LBD: 0.021
NR-AhR : 0.968
NR-Aromatase : 0.864
NR-ER : 0.839
NR-ER-LBD : 0.356
NR-PPAR-gamma : 0.889
SR-ARE : 0.915
SR-ATAD5 : 0.91
SR-HSE : 0.646
SR-MMP : 0.767
SR-p53 : 0.909
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 : 4.235
t1/2 : 0.2
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