Canonical Smiles : Coc1=Cc(=Cc(=C1)O)C2=C(C(=O)C3=C(O2)C4=C(C=C3)Oc=C4)Oc
Inchi Key : Wmvunkyyhubtiu-Uhfffaoysa-N
IUPAC : 2-(3-Hydroxy-5-Methoxyphenyl)-3-Methoxyfuro[2,3-H]Chromen-4-One
Pubchem ID : 12135220
Smiles : COc1cc(O)cc(-c2oc3c(ccc4occc43)c(=O)c2OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.08
Volume : 331.968
Density : 1.018
nHA : 6
nHD : 1
nRot : 3
nRing : 4
Max Ring : 13
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.136
Stereo Centers : 0
TPSA : 82.04
logS : -4.249
logP: 3.798
logD7.4 : 2.903
ABSORPTION
Caco-2 Permeability : -4.776
MDCK Permeability : 0.00002784
Pgp-inhibitor : 0.834
Pgp-substrate : 0.002
HIA : 0.01
F20% : 0.002
F30% : 0.02
DISTRIBUTION
PPB : 0.870517
VD : 0.692
BBB Penetration : 0.008
Fu : 0.106848
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.902
CYP 2C19 inhibitor : 0.93
CYP 2C19 substrate : 0.071
CYP 2C9 inhibitor : 0.804
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.767
CYP 2D6 substrate : 0.905
CYP 3A4 inhibitor : 0.898
CYP 3A4 substrate : 0.146
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MEDICINAL CHEMISTRY
QED : 0.609
SAscore : 2.59
Fsp : 0.105
MCE-18 : 22
NPscore : 1.221
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.413
DILI : 0.979
AMES Toxicity : 0.216
Rat Oral Acute Toxicity : 0.307
FDAMDD : 0.689
Skin Sensitization : 0.249
Carcinogencity : 0.239
Eye Corrosion : 0.003
Eye Irritation : 0.451
Respiratory Toxicity : 0.786
Bioconcentration Factor : 1.783
IGC50 : 4.538
LC50FM : 6.351
LC50DM : 6.004
NR-AR : 0.029
NR-AR-LBD: 0.101
NR-AhR : 0.958
NR-Aromatase : 0.888
NR-ER : 0.773
NR-ER-LBD : 0.813
NR-PPAR-gamma : 0.576
SR-ARE : 0.895
SR-ATAD5 : 0.835
SR-HSE : 0.064
SR-MMP : 0.882
SR-p53 : 0.895
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.754
t1/2 : 0.632
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