Canonical Smiles : CCOC(=O)C1=CC(=C(C(=C1)O)O)O
Inchi Key : VFPFQHQNJCMNBZ-UHFFFAOYSA-N
IUPAC : ethyl 3,4,5-trihydroxybenzoate
Pubchem ID : 13250
Smiles : CCOC(=O)c1cc(O)c(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.05
Volume : 189.069
Density : 1.048
nHA : 5
nHD : 3
nRot : 3
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 86.99
logS : -1.408
logP: 1.56
logD7.4 : 0.976
ABSORPTION
Caco-2 Permeability : -4.936
MDCK Permeability : 0.000014025
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.013
F20% : 0.794
F30% : 0.961
DISTRIBUTION
PPB : 0.902825
VD : 0.392
BBB Penetration : 0.124
Fu : 0.0784289
METABOLISM
CYP 1A2 inhibitor : 0.851
CYP 1A2 substrate : 0.236
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.287
CYP 2C9 substrate : 0.431
CYP 2D6 inhibitor : 0.212
CYP 2D6 substrate : 0.2
CYP 3A4 inhibitor : 0.165
CYP 3A4 substrate : 0.133
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MEDICINAL CHEMISTRY
QED : 0.487
SAscore : 2.025
Fsp : 0.222
MCE-18 : 8
NPscore : 0.499
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 : 0.029
H-HT : 0.02
DILI : 0.425
AMES Toxicity : 0.178
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.012
Skin Sensitization : 0.928
Carcinogencity : 0.035
Eye Corrosion : 0.53
Eye Irritation : 0.954
Respiratory Toxicity : 0.116
Bioconcentration Factor : 0.582
IGC50 : 3.324
LC50FM : 3.846
LC50DM : 4.57
NR-AR : 0.007
NR-AR-LBD: 0.147
NR-AhR : 0.911
NR-Aromatase : 0.045
NR-ER : 0.437
NR-ER-LBD : 0.898
NR-PPAR-gamma : 0.649
SR-ARE : 0.424
SR-ATAD5 : 0.217
SR-HSE : 0.866
SR-MMP : 0.871
SR-p53 : 0.608
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 : 17.076
t1/2 : 0.934
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