3,4,5-Trimethoxybenzoic acid

Introduction

CAS No. :	118-41-2	MDL No. :	MFCD00002501
Formula :	C10H12O5	Boiling Point :	-
Linear Structure Formula :	HOOCC6H2(OCH3)3	InChI Key :	SJSOFNCYXJUNBT-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	8357
Synonyms :	Eudesmic acid;Trimethylgallic Acid;TMBA;NSC 2525;Gallic acid trimethyl ether

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.88
TPSA :	64.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.68 mg/ml ; 0.00792 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.806 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.46 mg/ml ; 0.0069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine