2-Aminoethanesulfonic Acid

Introduction

CAS No. :	107-35-7	MDL No. :	MFCD00008197
Formula :	C2H7NO3S	Boiling Point :	-
Linear Structure Formula :	H2NCH2CH2SO3H	InChI Key :	XOAAWQZATWQOTB-UHFFFAOYSA-N
M.W :	125.15	Pubchem ID :	1123
Synonyms :	2-Aminoethanesulfonic acid;β-Aminoethylsulfonic Acid;β-Aminoethylsulfonic Acid, NSC 32428, Taurine;NSC 32428	Chemical Name :	2-Aminoethanesulfonic Acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.97
TPSA :	88.77 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) :	-9.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.28
Log Po/w (XLOGP3) :	-4.11
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-1.51
Log Po/w (SILICOS-IT) :	-1.18
Consensus Log Po/w :	-1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.11
Solubility :	16000.0 mg/ml ; 127.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.85
Solubility :	88500.0 mg/ml ; 707.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.36
Solubility :	288.0 mg/ml ; 2.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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

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