Canonical Smiles : COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4
Inchi Key : LKPQNZRGGNOPPU-UHFFFAOYSA-N
IUPAC : 3-methoxy-2-phenylfuro[2,3-h]chromen-4-one
Pubchem ID : 100633
Smiles : COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4
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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 : -5.007
logP: 3.992
logD7.4 : 3.293
ABSORPTION
Caco-2 Permeability : -4.73
MDCK Permeability : 0.0000263211
Pgp-inhibitor : 0.996
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.002
F30% : 0.01
DISTRIBUTION
PPB : 0.931859
VD : 0.607
BBB Penetration : 0.014
Fu : 0.0633516
METABOLISM
CYP 1A2 inhibitor : 0.973
CYP 1A2 substrate : 0.72
CYP 2C19 inhibitor : 0.882
CYP 2C19 substrate : 0.085
CYP 2C9 inhibitor : 0.761
CYP 2C9 substrate : 0.882
CYP 2D6 inhibitor : 0.332
CYP 2D6 substrate : 0.64
CYP 3A4 inhibitor : 0.577
CYP 3A4 substrate : 0.187
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MEDICINAL CHEMISTRY
QED : 0.555
SAscore : 2.271
Fsp : 0.056
MCE-18 : 20
NPscore : 0.839
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.28
DILI : 0.985
AMES Toxicity : 0.435
Rat Oral Acute Toxicity : 0.482
FDAMDD : 0.038
Skin Sensitization : 0.088
Carcinogencity : 0.835
Eye Corrosion : 0.003
Eye Irritation : 0.531
Respiratory Toxicity : 0.74
Bioconcentration Factor : 2.339
IGC50 : 4.317
LC50FM : 6.424
LC50DM : 5.717
NR-AR : 0.078
NR-AR-LBD: 0.032
NR-AhR : 0.949
NR-Aromatase : 0.904
NR-ER : 0.346
NR-ER-LBD : 0.062
NR-PPAR-gamma : 0.569
SR-ARE : 0.815
SR-ATAD5 : 0.849
SR-HSE : 0.048
SR-MMP : 0.515
SR-p53 : 0.809
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 : 3.623
t1/2 : 0.238
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