Canonical Smiles : Coc1=C(Oc2=C(C1=O)C=Cc3=C2C=Co3)C4=Cc(=Cc=C4)O
Inchi Key : Uzspmxjckbirih-Uhfffaoysa-N
IUPAC : 2-(3-Hydroxyphenyl)-3-Methoxyfuro[2,3-H]Chromen-4-One
Pubchem ID : 12993003
Smiles : COc1c(-c2cccc(O)c2)oc2c(ccc3occc32)c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 308.07
Volume : 305.881
Density : 1.007
nHA : 5
nHD : 1
nRot : 2
nRing : 4
Max Ring : 13
nHet: 5
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 0
TPSA : 72.81
logS : -4.062
logP: 3.665
logD7.4 : 2.926
ABSORPTION
Caco-2 Permeability : -4.761
MDCK Permeability : 0.0000227551
Pgp-inhibitor : 0.609
Pgp-substrate : 0.004
HIA : 0.006
F20% : 0.002
F30% : 0.032
DISTRIBUTION
PPB : 0.921207
VD : 0.473
BBB Penetration : 0.013
Fu : 0.0778865
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.665
CYP 2C19 inhibitor : 0.935
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.743
CYP 2C9 substrate : 0.9
CYP 2D6 inhibitor : 0.778
CYP 2D6 substrate : 0.791
CYP 3A4 inhibitor : 0.837
CYP 3A4 substrate : 0.147
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MEDICINAL CHEMISTRY
QED : 0.607
SAscore : 2.471
Fsp : 0.056
MCE-18 : 21
NPscore : 1.114
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.244
DILI : 0.982
AMES Toxicity : 0.342
Rat Oral Acute Toxicity : 0.32
FDAMDD : 0.177
Skin Sensitization : 0.149
Carcinogencity : 0.726
Eye Corrosion : 0.003
Eye Irritation : 0.636
Respiratory Toxicity : 0.658
Bioconcentration Factor : 1.866
IGC50 : 4.514
LC50FM : 6.343
LC50DM : 5.729
NR-AR : 0.049
NR-AR-LBD: 0.1
NR-AhR : 0.955
NR-Aromatase : 0.907
NR-ER : 0.761
NR-ER-LBD : 0.844
NR-PPAR-gamma : 0.778
SR-ARE : 0.896
SR-ATAD5 : 0.852
SR-HSE : 0.135
SR-MMP : 0.878
SR-p53 : 0.864
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 : 5.56
t1/2 : 0.628
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