2,3,4-Trimethoxybenzoic acid

Introduction

CAS No. :	573-11-5	MDL No. :	MFCD00002433
Formula :	C10H12O5	Boiling Point :	-
Linear Structure Formula :	(CH3O)3C6H2CO2H	InChI Key :	HZNQSWJZTWOTKM-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	11308
Synonyms :

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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.19 mg/ml ; 0.00559 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.454 mg/ml ; 0.00214 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 :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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