Canonical Smiles : C1=Cc=C(C=C1)C2=Cc(=O)C3=C(O2)C4=C(C=C3)Oc=C4
Inchi Key : Nqnotbrhbrjkkh-Uhfffaoysa-N
IUPAC : 2-Phenylfuro[2,3-H]Chromen-4-One
Pubchem ID : 10978265
Smiles : O=c1cc(-c2ccccc2)oc2c1ccc1occc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 262.06
Volume : 271.005
Density : 0.967
nHA : 3
nHD : 0
nRot : 1
nRing : 4
Max Ring : 13
nHet: 3
fChar : 0
nRig : 22
Flexibility : 0.045
Stereo Centers : 0
TPSA : 43.35
logS : -6.172
logP: 4.368
logD7.4 : 3.167
ABSORPTION
Caco-2 Permeability : -4.709
MDCK Permeability : 0.0000203257
Pgp-inhibitor : 0.904
Pgp-substrate : 0.591
HIA : 0.006
F20% : 0.886
F30% : 0.996
DISTRIBUTION
PPB : 0.958376
VD : 1.163
BBB Penetration : 0.01
Fu : 0.0445262
METABOLISM
CYP 1A2 inhibitor : 0.987
CYP 1A2 substrate : 0.27
CYP 2C19 inhibitor : 0.759
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.573
CYP 2C9 substrate : 0.882
CYP 2D6 inhibitor : 0.438
CYP 2D6 substrate : 0.868
CYP 3A4 inhibitor : 0.333
CYP 3A4 substrate : 0.16
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MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 2.195
Fsp : 0
MCE-18 : 19
NPscore : 0.742
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 : 0.022
H-HT : 0.198
DILI : 0.967
AMES Toxicity : 0.327
Rat Oral Acute Toxicity : 0.837
FDAMDD : 0.204
Skin Sensitization : 0.104
Carcinogencity : 0.836
Eye Corrosion : 0.004
Eye Irritation : 0.849
Respiratory Toxicity : 0.807
Bioconcentration Factor : 2.758
IGC50 : 4.542
LC50FM : 5.974
LC50DM : 5.877
NR-AR : 0.021
NR-AR-LBD: 0.02
NR-AhR : 0.959
NR-Aromatase : 0.912
NR-ER : 0.885
NR-ER-LBD : 0.306
NR-PPAR-gamma : 0.414
SR-ARE : 0.91
SR-ATAD5 : 0.971
SR-HSE : 0.355
SR-MMP : 0.73
SR-p53 : 0.747
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 : 4.584
t1/2 : 0.17
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