Canonical Smiles : Coc1=Cc=Cc(=C1)C2=C(C(=O)C3=C(O2)C4=C(C=C3)Oc=C4)Oc
Inchi Key : Yvbspmsuqxstrz-Uhfffaoysa-N
IUPAC : 3-Methoxy-2-(3-Methoxyphenyl)Furo[2,3-H]Chromen-4-One
Pubchem ID : 5320358
Smiles : COc1cccc(-c2oc3c(ccc4occc43)c(=O)c2OC)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 322.08
Volume : 323.177
Density : 0.997
nHA : 5
nHD : 0
nRot : 3
nRing : 4
Max Ring : 13
nHet: 5
fChar : 0
nRig : 22
Flexibility : 0.136
Stereo Centers : 0
TPSA : 61.81
logS : -5.377
logP: 4.054
logD7.4 : 3.2
ABSORPTION
Caco-2 Permeability : -4.697
MDCK Permeability : 0.0000367802
Pgp-inhibitor : 0.998
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.002
F30% : 0.006
DISTRIBUTION
PPB : 0.870249
VD : 0.439
BBB Penetration : 0.019
Fu : 0.10902
METABOLISM
CYP 1A2 inhibitor : 0.96
CYP 1A2 substrate : 0.918
CYP 2C19 inhibitor : 0.915
CYP 2C19 substrate : 0.114
CYP 2C9 inhibitor : 0.818
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.507
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.826
CYP 3A4 substrate : 0.22
|
|
MEDICINAL CHEMISTRY
QED : 0.565
SAscore : 2.365
Fsp : 0.105
MCE-18 : 21
NPscore : 0.67
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 : 0.027
H-HT : 0.329
DILI : 0.981
AMES Toxicity : 0.29
Rat Oral Acute Toxicity : 0.411
FDAMDD : 0.133
Skin Sensitization : 0.076
Carcinogencity : 0.634
Eye Corrosion : 0.003
Eye Irritation : 0.311
Respiratory Toxicity : 0.805
Bioconcentration Factor : 2.126
IGC50 : 4.475
LC50FM : 6.709
LC50DM : 6.15
NR-AR : 0.073
NR-AR-LBD: 0.02
NR-AhR : 0.942
NR-Aromatase : 0.887
NR-ER : 0.281
NR-ER-LBD : 0.079
NR-PPAR-gamma : 0.223
SR-ARE : 0.86
SR-ATAD5 : 0.824
SR-HSE : 0.027
SR-MMP : 0.48
SR-p53 : 0.804
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 : 4.701
t1/2 : 0.255
|