Canonical Smiles : CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C=CC4=CC=CC=C4)O)O
Inchi Key : DEZFNHCVIZBHBI-ZHACJKMWSA-N
IUPAC : (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
Pubchem ID : 5281847
Smiles : CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 516.18
Volume : 529.258
Density : 0.975
nHA : 8
nHD : 5
nRot : 6
nRing : 4
Max Ring : 10
nHet: 8
fChar : 0
nRig : 26
Flexibility : 0.231
Stereo Centers : 0
TPSA : 144.52
logS : -3.626
logP: 6.15
logD7.4 : 2.467
ABSORPTION
Caco-2 Permeability : -5.622
MDCK Permeability : 0.0000235066
Pgp-inhibitor : 0.543
Pgp-substrate : 0.001
HIA : 0.102
F20% : 0.009
F30% : 0.005
DISTRIBUTION
PPB : 1.04869
VD : 0.206
BBB Penetration : 0.001
Fu : 0.00607257
METABOLISM
CYP 1A2 inhibitor : 0.201
CYP 1A2 substrate : 0.359
CYP 2C19 inhibitor : 0.332
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.833
CYP 2C9 substrate : 0.66
CYP 2D6 inhibitor : 0.284
CYP 2D6 substrate : 0.177
CYP 3A4 inhibitor : 0.176
CYP 3A4 substrate : 0.189
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MEDICINAL CHEMISTRY
QED : 0.216
SAscore : 3.314
Fsp : 0.2
MCE-18 : 61.667
NPscore : 1.717
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.807
DILI : 0.947
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.171
FDAMDD : 0.735
Skin Sensitization : 0.958
Carcinogencity : 0.457
Eye Corrosion : 0.003
Eye Irritation : 0.851
Respiratory Toxicity : 0.474
Bioconcentration Factor : 0.93
IGC50 : 4.724
LC50FM : 6.086
LC50DM : 6.376
NR-AR : 0.003
NR-AR-LBD: 0.035
NR-AhR : 0.855
NR-Aromatase : 0.91
NR-ER : 0.889
NR-ER-LBD : 0.751
NR-PPAR-gamma : 0.565
SR-ARE : 0.915
SR-ATAD5 : 0.543
SR-HSE : 0.949
SR-MMP : 0.996
SR-p53 : 0.996
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.52
t1/2 : 0.343
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