Sodium 4-aminobenzoate

Introduction

CAS No. :	555-06-6	MDL No. :	MFCD00064395
Formula :	C7H6NNaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XETSAYZRDCRPJY-UHFFFAOYSA-M
M.W :	159.12	Pubchem ID :	517441
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.86
TPSA :	66.15 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.06
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	-1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.27 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.51 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	6.6 mg/ml ; 0.0415 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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