Canonical Smiles : COC(C1=CC=C(C=C1)O)C(C2=CC(=CC(=C2)O)O)O
Inchi Key : PJPYEMMSRQJUKX-UHFFFAOYSA-N
IUPAC : 5-[1-hydroxy-2-(4-hydroxyphenyl)-2-methoxyethyl]benzene-1,3-diol
Pubchem ID : 163058154
Smiles : COC(c1ccc(O)cc1)C(O)c1cc(O)cc(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 276.1
Volume : 279.016
Density : 0.99
nHA : 5
nHD : 4
nRot : 4
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 12
Flexibility : 0.333
Stereo Centers : 2
TPSA : 90.15
logS : -2.622
logP: 0.991
logD7.4 : 1.627
ABSORPTION
Caco-2 Permeability : -4.856
MDCK Permeability : 0.00000570337
Pgp-inhibitor : 0.025
Pgp-substrate : 0.057
HIA : 0.064
F20% : 0.804
F30% : 0.382
DISTRIBUTION
PPB : 0.744482
VD : 1.772
BBB Penetration : 0.108
Fu : 0.323881
METABOLISM
CYP 1A2 inhibitor : 0.107
CYP 1A2 substrate : 0.305
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.094
CYP 2C9 substrate : 0.916
CYP 2D6 inhibitor : 0.413
CYP 2D6 substrate : 0.723
CYP 3A4 inhibitor : 0.876
CYP 3A4 substrate : 0.238
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MEDICINAL CHEMISTRY
QED : 0.687
SAscore : 3.171
Fsp : 0.2
MCE-18 : 26
NPscore : 1.013
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.067
H-HT : 0.055
DILI : 0.027
AMES Toxicity : 0.133
Rat Oral Acute Toxicity : 0.375
FDAMDD : 0.223
Skin Sensitization : 0.908
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.322
Respiratory Toxicity : 0.047
Bioconcentration Factor : 0.877
IGC50 : 3.536
LC50FM : 3.915
LC50DM : 5.24
NR-AR : 0.077
NR-AR-LBD: 0.093
NR-AhR : 0.533
NR-Aromatase : 0.092
NR-ER : 0.942
NR-ER-LBD : 0.958
NR-PPAR-gamma : 0.005
SR-ARE : 0.517
SR-ATAD5 : 0.034
SR-HSE : 0.135
SR-MMP : 0.96
SR-p53 : 0.602
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.319
t1/2 : 0.767
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