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Details of : 2,4,6-Trimethoxyphenol
Canonical Smiles : COC1=CC(=C(C(=C1)OC)O)OC
Inchi Key : HSJYYLNJWGKZMD-UHFFFAOYSA-N
IUPAC : 2,4,6-trimethoxyphenol
Pubchem ID : 88563
Smiles : COC1=CC(=C(C(=C1)OC)O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 184.07
Volume : 182.915
Density : 1.006
nHA : 4
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 0
TPSA : 47.92
logS : -1.799
logP: 1.202
logD7.4 : 1.739
ABSORPTION
Caco-2 Permeability : -4.613
MDCK Permeability : 0.0000222034
Pgp-inhibitor : 0.003
Pgp-substrate : 0.01
HIA : 0.006
F20% : 0.006
F30% : 0.051
DISTRIBUTION
PPB : 0.808524
VD : 0.805
BBB Penetration : 0.488
Fu : 0.15549
METABOLISM
CYP 1A2 inhibitor : 0.817
CYP 1A2 substrate : 0.948
CYP 2C19 inhibitor : 0.197
CYP 2C19 substrate : 0.898
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.851
CYP 2D6 inhibitor : 0.068
CYP 2D6 substrate : 0.921
CYP 3A4 inhibitor : 0.038
CYP 3A4 substrate : 0.331
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MEDICINAL CHEMISTRY
QED : 0.771
SAscore : 1.656
Fsp : 0.333
MCE-18 : 7
NPscore : 0.486
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.042
H-HT : 0.124
DILI : 0.169
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.089
FDAMDD : 0.05
Skin Sensitization : 0.904
Carcinogencity : 0.063
Eye Corrosion : 0.872
Eye Irritation : 0.979
Respiratory Toxicity : 0.381
Bioconcentration Factor : 0.982
IGC50 : 2.759
LC50FM : 3.273
LC50DM : 4.52
NR-AR : 0.022
NR-AR-LBD: 0.031
NR-AhR : 0.455
NR-Aromatase : 0.457
NR-ER : 0.089
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.191
SR-ARE : 0.398
SR-ATAD5 : 0.498
SR-HSE : 0.065
SR-MMP : 0.214
SR-p53 : 0.599
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.852
t1/2 : 0.879
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