Sodium (4-aminobenzoyl)glycinate

Introduction

CAS No. :	94-16-6	MDL No. :	MFCD00044689
Formula :	C9H9N2NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	216.17	Pubchem ID :	-
Synonyms :		Chemical Name :	Sodium (4-aminobenzoyl)glycinate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.78
TPSA :	95.25 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) :	-9.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.93
Log Po/w (XLOGP3) :	-2.29
Log Po/w (WLOGP) :	-1.55
Log Po/w (MLOGP) :	-1.8
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	-3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.23
Solubility :	367.0 mg/ml ; 1.7 mol/l
Class :	Highly soluble
Log S (Ali) :	0.82
Solubility :	1440.0 mg/ml ; 6.68 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	7.41 mg/ml ; 0.0343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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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