Canonical Smiles : C1=C(C=C(C(=C1O)O)O)C(=O)[O-].[Na+]
Inchi Key : FZHLWVUAICIIPW-UHFFFAOYSA-M
IUPAC : sodium;3,4,5-trihydroxybenzoate
Pubchem ID : 23674757
Smiles : O=C([O-])c1cc(O)c(O)c(O)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 169.01
Volume : 153.159
Density : 1.103
nHA : 5
nHD : 3
nRot : 1
nRing : 1
Max Ring : 6
nHet: 5
fChar : -1
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 100.82
logS : -0.021
logP: -1.167
logD7.4 : -0.926
ABSORPTION
Caco-2 Permeability : -5.213
MDCK Permeability : 0.0000141062
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.01
F20% : 0.493
F30% : 0.847
DISTRIBUTION
PPB : 0.730864
VD : 0.377
BBB Penetration : 0.17
Fu : 0.155806
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.061
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.264
CYP 2C9 substrate : 0.125
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.127
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.032
|
|
MEDICINAL CHEMISTRY
QED : 0.476
SAscore : 3.002
Fsp : 0
MCE-18 : 8
NPscore : 0.688
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.833
DILI : 0.428
AMES Toxicity : 0.135
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.025
Skin Sensitization : 0.897
Carcinogencity : 0.038
Eye Corrosion : 0.501
Eye Irritation : 0.924
Respiratory Toxicity : 0.381
Bioconcentration Factor : 0.464
IGC50 : 2.852
LC50FM : 3.372
LC50DM : 4.096
NR-AR : 0.003
NR-AR-LBD: 0.058
NR-AhR : 0.81
NR-Aromatase : 0.005
NR-ER : 0.328
NR-ER-LBD : 0.05
NR-PPAR-gamma : 0.043
SR-ARE : 0.117
SR-ATAD5 : 0.012
SR-HSE : 0.359
SR-MMP : 0.164
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.541
t1/2 : 0.927
|