17617-34-4 Sodium 2-(2-aminophenyl)-2-oxoacetate

Introduction

CAS No. :	17617-34-4	MDL No. :	MFCD20694501
Formula :	C8H6NNaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCFAFIKPWWFZPL-UHFFFAOYSA-M
M.W :	187.13	Pubchem ID :	70700811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.87
TPSA :	83.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-24.19
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	-4.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.38 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.695 mg/ml ; 0.00372 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	8.32 mg/ml ; 0.0445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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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