2-(2-Methylbenzamido)acetic acid

Introduction

CAS No. :	42013-20-7	MDL No. :	MFCD00050991
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOEBAVRJHRCKRE-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	91637
Synonyms :	2-Methylhippuric Acid;o-Toluric Acid;NSC 163983;2-MHA;ortho-Methylhippuric Acid;o-Methylhippuric Acid;2-Methylbenzoylglycine	Chemical Name :	2-(2-Methylbenzamido)acetic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.98
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.84 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	4.31 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.524 mg/ml ; 0.00271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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