Canonical Smiles : C1C(Oc2=Cc=Cc=C2C1=O)C3=Cc=Cc=C3
Inchi Key : Zonyxwqduymkfb-Uhfffaoysa-N
IUPAC : 2-Phenyl-2,3-Dihydrochromen-4-One
Pubchem ID : 10251
Smiles : O=C1CC(c2ccccc2)Oc2ccccc21
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.08
Volume : 241.452
Density : 0.928
nHA : 2
nHD : 0
nRot : 1
nRing : 3
Max Ring : 10
nHet: 2
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 1
TPSA : 26.3
logS : -4.32
logP: 3.177
logD7.4 : 3.11
ABSORPTION
Caco-2 Permeability : -4.606
MDCK Permeability : 0.0000160647
Pgp-inhibitor : 0.908
Pgp-substrate : 0
HIA : 0.008
F20% : 0.024
F30% : 0.706
DISTRIBUTION
PPB : 0.958037
VD : 0.579
BBB Penetration : 0.257
Fu : 0.0294911
METABOLISM
CYP 1A2 inhibitor : 0.913
CYP 1A2 substrate : 0.679
CYP 2C19 inhibitor : 0.965
CYP 2C19 substrate : 0.146
CYP 2C9 inhibitor : 0.881
CYP 2C9 substrate : 0.659
CYP 2D6 inhibitor : 0.078
CYP 2D6 substrate : 0.622
CYP 3A4 inhibitor : 0.25
CYP 3A4 substrate : 0.267
|
|
MEDICINAL CHEMISTRY
QED : 0.742
SAscore : 2.261
Fsp : 0.133
MCE-18 : 45.294
NPscore : 0.752
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.134
DILI : 0.901
AMES Toxicity : 0.859
Rat Oral Acute Toxicity : 0.52
FDAMDD : 0.096
Skin Sensitization : 0.179
Carcinogencity : 0.73
Eye Corrosion : 0.027
Eye Irritation : 0.96
Respiratory Toxicity : 0.262
Bioconcentration Factor : 1.587
IGC50 : 4.39
LC50FM : 6.524
LC50DM : 5.778
NR-AR : 0.012
NR-AR-LBD: 0.054
NR-AhR : 0.844
NR-Aromatase : 0.091
NR-ER : 0.577
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.29
SR-ARE : 0.538
SR-ATAD5 : 0.348
SR-HSE : 0.239
SR-MMP : 0.681
SR-p53 : 0.417
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.702
t1/2 : 0.224
|