Canonical Smiles : C1=Cc=C(C=C1)C2=Cc(=O)C3=C(O2)C4=C(C=C3O)Oc=C4
Inchi Key : Usqmgtczkgezka-Uhfffaoysa-N
IUPAC : 5-Hydroxy-2-Phenylfuro[2,3-H]Chromen-4-One
Pubchem ID : 12778491
Smiles : O=c1cc(-c2ccccc2)oc2c1c(O)cc1occc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.06
Volume : 279.795
Density : 0.994
nHA : 4
nHD : 1
nRot : 1
nRing : 4
Max Ring : 13
nHet: 4
fChar : 0
nRig : 22
Flexibility : 0.045
Stereo Centers : 0
TPSA : 63.58
logS : -4.537
logP: 4.44
logD7.4 : 3.055
ABSORPTION
Caco-2 Permeability : -4.847
MDCK Permeability : 0.00001862
Pgp-inhibitor : 0.071
Pgp-substrate : 0.84
HIA : 0.01
F20% : 0.776
F30% : 0.998
DISTRIBUTION
PPB : 0.960538
VD : 0.695
BBB Penetration : 0.012
Fu : 0.0502115
METABOLISM
CYP 1A2 inhibitor : 0.981
CYP 1A2 substrate : 0.197
CYP 2C19 inhibitor : 0.855
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.715
CYP 2C9 substrate : 0.889
CYP 2D6 inhibitor : 0.627
CYP 2D6 substrate : 0.673
CYP 3A4 inhibitor : 0.474
CYP 3A4 substrate : 0.126
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MEDICINAL CHEMISTRY
QED : 0.573
SAscore : 2.353
Fsp : 0
MCE-18 : 20
NPscore : 1.25
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 : 0.026
H-HT : 0.125
DILI : 0.969
AMES Toxicity : 0.345
Rat Oral Acute Toxicity : 0.479
FDAMDD : 0.275
Skin Sensitization : 0.741
Carcinogencity : 0.738
Eye Corrosion : 0.004
Eye Irritation : 0.873
Respiratory Toxicity : 0.723
Bioconcentration Factor : 1.553
IGC50 : 4.527
LC50FM : 5.702
LC50DM : 5.663
NR-AR : 0.008
NR-AR-LBD: 0.047
NR-AhR : 0.975
NR-Aromatase : 0.906
NR-ER : 0.808
NR-ER-LBD : 0.817
NR-PPAR-gamma : 0.965
SR-ARE : 0.924
SR-ATAD5 : 0.911
SR-HSE : 0.615
SR-MMP : 0.889
SR-p53 : 0.913
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 : 2
EXCRETION
CL : 4.613
t1/2 : 0.287
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