2-Amino-4-sulfobutanoic acid

Introduction

CAS No. :	504-33-6	MDL No. :	MFCD00007536
Formula :	C4H9NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBOQYPQEPHKASR-UHFFFAOYSA-N
M.W :	183.18	Pubchem ID :	92117
Synonyms :	2-amino-4-sulfobutanoic acid	Chemical Name :	2-Amino-4-sulfobutanoic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.36
TPSA :	126.07 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) :	-9.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.0
Log Po/w (XLOGP3) :	-3.59
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-3.68
Log Po/w (SILICOS-IT) :	-1.9
Consensus Log Po/w :	-2.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.55
Solubility :	6500.0 mg/ml ; 35.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.53
Solubility :	6160.0 mg/ml ; 33.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.9
Solubility :	1440.0 mg/ml ; 7.87 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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

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