|
Details of : 3,4-dihydroxy-5-methoxybenzoic acid
Canonical Smiles : COC1=CC(=CC(=C1O)O)C(=O)O
Inchi Key : KWCCUYSXAYTNKA-UHFFFAOYSA-N
IUPAC : 3,4-dihydroxy-5-methoxybenzoic acid
Pubchem ID : 19829
Smiles : COC1=CC(=CC(=C1O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 184.04
Volume : 171.773
Density : 1.071
nHA : 5
nHD : 3
nRot : 2
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 86.99
logS : -1.404
logP: 0.916
logD7.4 : 1.595
ABSORPTION
Caco-2 Permeability : -5.503
MDCK Permeability : 0.00000738522
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.031
F20% : 0.242
F30% : 0.932
DISTRIBUTION
PPB : 0.559021
VD : 0.476
BBB Penetration : 0.269
Fu : 0.380244
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.483
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.076
CYP 2C9 substrate : 0.088
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.038
|
|
MEDICINAL CHEMISTRY
QED : 0.592
SAscore : 1.919
Fsp : 0.125
MCE-18 : 8
NPscore : 1.095
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.283
DILI : 0.839
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.014
Skin Sensitization : 0.451
Carcinogencity : 0.029
Eye Corrosion : 0.404
Eye Irritation : 0.965
Respiratory Toxicity : 0.077
Bioconcentration Factor : 0.374
IGC50 : 2.584
LC50FM : 2.762
LC50DM : 3.639
NR-AR : 0.006
NR-AR-LBD: 0.05
NR-AhR : 0.54
NR-Aromatase : 0.01
NR-ER : 0.187
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.166
SR-ARE : 0.162
SR-ATAD5 : 0.079
SR-HSE : 0.361
SR-MMP : 0.153
SR-p53 : 0.061
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.697
t1/2 : 0.95
|
|