Ethyl 3-Amino-4-hydroxybenzoate

Introduction

CAS No. :	13052-92-1	MDL No. :	MFCD09961411
Formula :	C9H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WQSOFWIIBNJWSS-UHFFFAOYSA-N
M.W :	181.19	Pubchem ID :	12208891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.96
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.52 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-2.31
Solubility :	0.888 mg/ml ; 0.0049 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.06 mg/ml ; 0.0114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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