Canonical Smiles : C1=Cc=C(C=C1)C2=Cc(=O)C3=Cc=Cc=C3O2
Inchi Key : Vhbffqkbgnrlfz-Uhfffaoysa-N
IUPAC : 2-Phenylchromen-4-One
Pubchem ID : 10680
Smiles : O=c1cc(-c2ccccc2)oc2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.07
Volume : 238.816
Density : 0.93
nHA : 2
nHD : 0
nRot : 1
nRing : 3
Max Ring : 10
nHet: 2
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 30.21
logS : -4.864
logP: 3.844
logD7.4 : 3.105
ABSORPTION
Caco-2 Permeability : -4.667
MDCK Permeability : 0.0000151596
Pgp-inhibitor : 0.979
Pgp-substrate : 0.151
HIA : 0.005
F20% : 0.988
F30% : 0.993
DISTRIBUTION
PPB : 0.968977
VD : 0.834
BBB Penetration : 0.062
Fu : 0.0295575
METABOLISM
CYP 1A2 inhibitor : 0.988
CYP 1A2 substrate : 0.529
CYP 2C19 inhibitor : 0.813
CYP 2C19 substrate : 0.088
CYP 2C9 inhibitor : 0.545
CYP 2C9 substrate : 0.859
CYP 2D6 inhibitor : 0.055
CYP 2D6 substrate : 0.757
CYP 3A4 inhibitor : 0.043
CYP 3A4 substrate : 0.205
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MEDICINAL CHEMISTRY
QED : 0.631
SAscore : 1.647
Fsp : 0
MCE-18 : 14
NPscore : 0.289
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 : 0.142
H-HT : 0.072
DILI : 0.934
AMES Toxicity : 0.807
Rat Oral Acute Toxicity : 0.439
FDAMDD : 0.063
Skin Sensitization : 0.322
Carcinogencity : 0.781
Eye Corrosion : 0.014
Eye Irritation : 0.971
Respiratory Toxicity : 0.39
Bioconcentration Factor : 2.501
IGC50 : 4.476
LC50FM : 5.186
LC50DM : 5.232
NR-AR : 0.032
NR-AR-LBD: 0.031
NR-AhR : 0.866
NR-Aromatase : 0.816
NR-ER : 0.902
NR-ER-LBD : 0.179
NR-PPAR-gamma : 0.046
SR-ARE : 0.755
SR-ATAD5 : 0.936
SR-HSE : 0.229
SR-MMP : 0.517
SR-p53 : 0.359
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.135
t1/2 : 0.185
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