Methyl 3-amino-4-hydroxybenzoate

Introduction

CAS No. :	536-25-4	MDL No. :	MFCD00017095
Formula :	C8H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNQABZCSYCTZMS-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	10815
Synonyms :		Chemical Name :	Methyl 3-amino-4-hydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.15
TPSA :	72.55 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.85 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	1.94 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	4.91 mg/ml ; 0.0294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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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