Ethyl 3-aminobenzoate methanesulfonate

Introduction

CAS No. :	886-86-2	MDL No. :	MFCD00013176
Formula :	C10H15NO5S	Boiling Point :	-
Linear Structure Formula :	C9H11NO2·CH4O3S	InChI Key :	FQZJYWMRQDKBQN-UHFFFAOYSA-N
M.W :	261.29	Pubchem ID :	261501
Synonyms :	MS-222;Ethyl 3-Aminobenzoate (methanesulfonate);NSC 93790;Ethyl m-Aminobenzoate;Ethyl 3-Aminobenzoate methanesulfonate	Chemical Name :	Ethyl 3-aminobenzoate methanesulfonate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.39
TPSA :	115.07 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.26 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.139 mg/ml ; 0.000531 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.806 mg/ml ; 0.00308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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