N-(Carbamoylmethyl)-2-aminoethanesulfonic Acid

Introduction

CAS No. :	7365-82-4	MDL No. :	MFCD00008030
Formula :	C4H10N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBXNUXBLKRLWFA-UHFFFAOYSA-N
M.W :	182.20	Pubchem ID :	81832
Synonyms :	N-(2-Acetamido)-2-aminoethanesulfonic acid	Chemical Name :	N-(Carbamoylmethyl)-2-aminoethanesulfonic Acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.59
TPSA :	117.87 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) :	-10.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.45
Log Po/w (XLOGP3) :	-4.65
Log Po/w (WLOGP) :	-0.97
Log Po/w (MLOGP) :	-1.87
Log Po/w (SILICOS-IT) :	-1.9
Consensus Log Po/w :	-1.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.29
Solubility :	35500.0 mg/ml ; 195.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.8
Solubility :	115000.0 mg/ml ; 629.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	149.0 mg/ml ; 0.82 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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