4-Amino-2-hydroxy-3-methoxybenzoic acid

Introduction

CAS No. :	101259-10-3	MDL No. :	MFCD23163219
Formula :	C8H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYSVPTXKRHVQAE-UHFFFAOYSA-N
M.W :	183.16	Pubchem ID :	66801054
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.32
TPSA :	92.78 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.92 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-2.81
Solubility :	0.286 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	19.9 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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