Sodium 4-amino-2-hydroxybenzoate dihydrate

Introduction

CAS No. :	6018-19-5	MDL No. :	MFCD00151044
Formula :	C7H10NNaO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMUQJDAYXZXBOT-UHFFFAOYSA-M
M.W :	211.15	Pubchem ID :	16211148
Synonyms :	4-Aminosalicylic acid sodium salt dihydrate;Sodium 4-Aminosalicylate	Chemical Name :	Sodium 4-amino-2-hydroxybenzoate dihydrate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	43.98
TPSA :	104.84 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.25
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	-2.35
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	-1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.91 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.54 mg/ml ; 0.0073 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	31.9 mg/ml ; 0.151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

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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