2-((2,6-Dimethylphenyl)amino)-2-oxoacetic acid

Introduction

CAS No. :	2903-48-2	MDL No. :	MFCD10018453
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFTAPSBIODPQJN-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	14987869
Synonyms :		Chemical Name :	2-((2,6-Dimethylphenyl)amino)-2-oxoacetic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.46
TPSA :	66.4 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.02 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	1.87 mg/ml ; 0.00967 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.546 mg/ml ; 0.00282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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