Canonical Smiles : Coc1=Cc(=C2C(=O)Cc(Oc2=C1)C3=Cc=Cc=C3)O
Inchi Key : Orjddobaogkrjv-Aweznqclsa-N
IUPAC : (2S)-5-Hydroxy-7-Methoxy-2-Phenyl-2,3-Dihydrochromen-4-One
Pubchem ID : 73201
Smiles : COc1cc(O)c2c(c1)OC(c1ccccc1)CC2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.09
Volume : 276.329
Density : 0.977
nHA : 4
nHD : 1
nRot : 2
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 1
TPSA : 55.76
logS : -4.451
logP: 3.41
logD7.4 : 3.187
ABSORPTION
Caco-2 Permeability : -4.66
MDCK Permeability : 0.0000175407
Pgp-inhibitor : 0.059
Pgp-substrate : 0
HIA : 0.01
F20% : 0.002
F30% : 0.329
DISTRIBUTION
PPB : 0.97067
VD : 0.532
BBB Penetration : 0.27
Fu : 0.0216526
METABOLISM
CYP 1A2 inhibitor : 0.938
CYP 1A2 substrate : 0.831
CYP 2C19 inhibitor : 0.956
CYP 2C19 substrate : 0.453
CYP 2C9 inhibitor : 0.899
CYP 2C9 substrate : 0.928
CYP 2D6 inhibitor : 0.872
CYP 2D6 substrate : 0.86
CYP 3A4 inhibitor : 0.78
CYP 3A4 substrate : 0.234
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MEDICINAL CHEMISTRY
QED : 0.911
SAscore : 2.59
Fsp : 0.188
MCE-18 : 51.368
NPscore : 1.329
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 : 0.047
H-HT : 0.119
DILI : 0.87
AMES Toxicity : 0.358
Rat Oral Acute Toxicity : 0.5
FDAMDD : 0.552
Skin Sensitization : 0.513
Carcinogencity : 0.541
Eye Corrosion : 0.007
Eye Irritation : 0.938
Respiratory Toxicity : 0.863
Bioconcentration Factor : 1.212
IGC50 : 4.906
LC50FM : 6.619
LC50DM : 6.34
NR-AR : 0.009
NR-AR-LBD: 0.125
NR-AhR : 0.911
NR-Aromatase : 0.046
NR-ER : 0.353
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.934
SR-ARE : 0.4
SR-ATAD5 : 0.692
SR-HSE : 0.421
SR-MMP : 0.758
SR-p53 : 0.695
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.462
t1/2 : 0.228
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