Canonical Smiles : COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O
Inchi Key : DJOJDHGQRNZXQQ-AWEZNQCLSA-N
IUPAC : (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Pubchem ID : 73571
Smiles : COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.08
Volume : 285.119
Density : 1.003
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 1
TPSA : 75.99
logS : -4.151
logP: 3.083
logD7.4 : 2.92
ABSORPTION
Caco-2 Permeability : -4.656
MDCK Permeability : 0.0000117449
Pgp-inhibitor : 0.007
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.008
F30% : 0.851
DISTRIBUTION
PPB : 0.964361
VD : 0.543
BBB Penetration : 0.046
Fu : 0.0354948
METABOLISM
CYP 1A2 inhibitor : 0.92
CYP 1A2 substrate : 0.848
CYP 2C19 inhibitor : 0.929
CYP 2C19 substrate : 0.151
CYP 2C9 inhibitor : 0.876
CYP 2C9 substrate : 0.955
CYP 2D6 inhibitor : 0.765
CYP 2D6 substrate : 0.872
CYP 3A4 inhibitor : 0.808
CYP 3A4 substrate : 0.205
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MEDICINAL CHEMISTRY
QED : 0.887
SAscore : 2.737
Fsp : 0.188
MCE-18 : 54.579
NPscore : 1.504
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.107
DILI : 0.871
AMES Toxicity : 0.296
Rat Oral Acute Toxicity : 0.592
FDAMDD : 0.392
Skin Sensitization : 0.795
Carcinogencity : 0.668
Eye Corrosion : 0.005
Eye Irritation : 0.933
Respiratory Toxicity : 0.669
Bioconcentration Factor : 1.086
IGC50 : 5.075
LC50FM : 6.612
LC50DM : 6.387
NR-AR : 0.01
NR-AR-LBD: 0.256
NR-AhR : 0.916
NR-Aromatase : 0.064
NR-ER : 0.733
NR-ER-LBD : 0.831
NR-PPAR-gamma : 0.936
SR-ARE : 0.795
SR-ATAD5 : 0.69
SR-HSE : 0.714
SR-MMP : 0.914
SR-p53 : 0.794
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 : 14.089
t1/2 : 0.502
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