5-Amino-2-hydroxybenzoic acid

Introduction

CAS No. :	89-57-6	MDL No. :	MFCD00007877
Formula :	C7H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBOPZPXVLCULAV-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	4075
Synonyms :	Mesalamine;5-ASA;MAX-002;AJG-501;Z-206;Asacol;Mesalazine	Chemical Name :	5-Amino-2-hydroxybenzoic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	39.83
TPSA :	83.55 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.68 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-2.68
Solubility :	0.323 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	23.1 mg/ml ; 0.151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

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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