Canonical Smiles : Cc(=Ccoc1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=Cc=Cc=C4)C=Co2)C
Inchi Key : Vzskldhxylnzmo-Uhfffaoysa-N
IUPAC : 6-(3-Methylbut-2-Enoxy)-2-Phenylfuro[2,3-H]Chromen-4-One
Pubchem ID : 15160715
Smiles : CC(C)=CCOc1cc2c(=O)cc(-c3ccccc3)oc2c2ccoc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.12
Volume : 363.639
Density : 0.952
nHA : 4
nHD : 0
nRot : 4
nRing : 4
Max Ring : 13
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 0
TPSA : 52.58
logS : -6.308
logP: 5.831
logD7.4 : 4.132
ABSORPTION
Caco-2 Permeability : -4.794
MDCK Permeability : 0.0000180778
Pgp-inhibitor : 0.99
Pgp-substrate : 0.108
HIA : 0.007
F20% : 0.005
F30% : 0.972
DISTRIBUTION
PPB : 0.8614
VD : 1.216
BBB Penetration : 0.006
Fu : 0.0964245
METABOLISM
CYP 1A2 inhibitor : 0.953
CYP 1A2 substrate : 0.145
CYP 2C19 inhibitor : 0.906
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.863
CYP 2C9 substrate : 0.846
CYP 2D6 inhibitor : 0.204
CYP 2D6 substrate : 0.499
CYP 3A4 inhibitor : 0.484
CYP 3A4 substrate : 0.122
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MEDICINAL CHEMISTRY
QED : 0.455
SAscore : 2.647
Fsp : 0.136
MCE-18 : 21
NPscore : 1.212
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.929
DILI : 0.977
AMES Toxicity : 0.388
Rat Oral Acute Toxicity : 0.46
FDAMDD : 0.217
Skin Sensitization : 0.093
Carcinogencity : 0.56
Eye Corrosion : 0.003
Eye Irritation : 0.142
Respiratory Toxicity : 0.924
Bioconcentration Factor : 2.143
IGC50 : 4.633
LC50FM : 6.958
LC50DM : 6.498
NR-AR : 0.018
NR-AR-LBD: 0.021
NR-AhR : 0.972
NR-Aromatase : 0.906
NR-ER : 0.556
NR-ER-LBD : 0.121
NR-PPAR-gamma : 0.306
SR-ARE : 0.897
SR-ATAD5 : 0.878
SR-HSE : 0.427
SR-MMP : 0.799
SR-p53 : 0.835
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.827
t1/2 : 0.121
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