Canonical Smiles : COC(=O)C1=CC(=C(C(=C1)O)O)O
Inchi Key : FBSFWRHWHYMIOG-UHFFFAOYSA-N
IUPAC : methyl 3,4,5-trihydroxybenzoate
Pubchem ID : 7428
Smiles : COC(=O)c1cc(O)c(O)c(O)c1
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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 : -1.232
logP: 1.033
logD7.4 : 0.837
ABSORPTION
Caco-2 Permeability : -5.036
MDCK Permeability : 0.0000112574
Pgp-inhibitor : 0.002
Pgp-substrate : 0.002
HIA : 0.025
F20% : 0.323
F30% : 0.955
DISTRIBUTION
PPB : 0.853825
VD : 0.494
BBB Penetration : 0.154
Fu : 0.123761
METABOLISM
CYP 1A2 inhibitor : 0.602
CYP 1A2 substrate : 0.648
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.233
CYP 2C9 substrate : 0.437
CYP 2D6 inhibitor : 0.07
CYP 2D6 substrate : 0.222
CYP 3A4 inhibitor : 0.109
CYP 3A4 substrate : 0.107
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 2.055
Fsp : 0.125
MCE-18 : 8
NPscore : 0.711
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 : 0.021
H-HT : 0.045
DILI : 0.674
AMES Toxicity : 0.225
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.024
Skin Sensitization : 0.92
Carcinogencity : 0.029
Eye Corrosion : 0.299
Eye Irritation : 0.939
Respiratory Toxicity : 0.145
Bioconcentration Factor : 0.538
IGC50 : 3.176
LC50FM : 3.504
LC50DM : 4.49
NR-AR : 0.004
NR-AR-LBD: 0.078
NR-AhR : 0.909
NR-Aromatase : 0.025
NR-ER : 0.455
NR-ER-LBD : 0.821
NR-PPAR-gamma : 0.102
SR-ARE : 0.256
SR-ATAD5 : 0.26
SR-HSE : 0.777
SR-MMP : 0.664
SR-p53 : 0.438
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 : 16.935
t1/2 : 0.942
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