Canonical Smiles : COC=1C=C(C=C(C1O)OC)C(C(CO)C1=C(C=C(C(=C1)OC)O)OC)=O
Inchi Key : HULNGVPCAJWRGL-UHFFFAOYSA-N
IUPAC : 1-(3,5- dimethoxy-4-hydroxyphenyl)-2-(2,5-dimethoxy-4-hydroxyphenyl)-3-hydroxy-propan-1-one
Pubchem ID :
Smiles : COc1cc(C(C=O)C(O)c2cc(OC)c(O)c(OC)c2)c(OC)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 378.13
Volume : 371.934
Density : 1.017
nHA : 8
nHD : 3
nRot : 8
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 13
Flexibility : 0.615
Stereo Centers : 2
TPSA : 114.68
logS : -2.985
logP: 0.486
logD7.4 : 1.393
ABSORPTION
Caco-2 Permeability : -4.899
MDCK Permeability : 0.0000151458
Pgp-inhibitor : 0.004
Pgp-substrate : 0.152
HIA : 0.154
F20% : 0.016
F30% : 0.099
DISTRIBUTION
PPB : 0.81423
VD : 0.989
BBB Penetration : 0.268
Fu : 0.154994
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.868
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.775
CYP 2D6 inhibitor : 0.043
CYP 2D6 substrate : 0.688
CYP 3A4 inhibitor : 0.135
CYP 3A4 substrate : 0.871
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MEDICINAL CHEMISTRY
QED : 0.599
SAscore : 3.425
Fsp : 0.316
MCE-18 : 32
NPscore : 0.961
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.072
H-HT : 0.111
DILI : 0.207
AMES Toxicity : 0.086
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.3
Skin Sensitization : 0.923
Carcinogencity : 0.02
Eye Corrosion : 0.003
Eye Irritation : 0.298
Respiratory Toxicity : 0.187
Bioconcentration Factor : 0.968
IGC50 : 3.943
LC50FM : 4.134
LC50DM : 6.384
NR-AR : 0.055
NR-AR-LBD: 0.105
NR-AhR : 0.85
NR-Aromatase : 0.813
NR-ER : 0.298
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.947
SR-ARE : 0.46
SR-ATAD5 : 0.775
SR-HSE : 0.676
SR-MMP : 0.862
SR-p53 : 0.903
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.772
t1/2 : 0.866
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