3-Amino-4-hydroxybenzoic acid

Introduction

CAS No. :	1571-72-8	MDL No. :	MFCD00007697
Formula :	C7H7NO3	Boiling Point :	-
Linear Structure Formula :	NH2C6H3(OH)COOH	InChI Key :	MRBKRZAPGUCWOS-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	65083
Synonyms :

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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	5.53 mg/ml ; 0.0361 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.29 mg/ml ; 0.015 mol/l
Class :	Very 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 :	1.0

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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