2-Aminoethanethiol

Introduction

CAS No. :	60-23-1	MDL No. :	MFCD00008196
Formula :	C2H7NS	Boiling Point :	-
Linear Structure Formula :	NH2(CH2)2SH	InChI Key :	UFULAYFCSOUIOV-UHFFFAOYSA-N
M.W :	77.15	Pubchem ID :	6058
Synonyms :	cysteamine;β-Mercaptoethylamine;NSC 647528;L 1573;Cystagon;Mercaptamine;Thioethanolamine;Decarboxycysteine;2-Mercaptoethylamine

Physicochemical Properties

Num. heavy atoms :	4
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.36
TPSA :	64.82 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.02
Solubility :	80.5 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.47
Solubility :	26.4 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.32
Solubility :	37.4 mg/ml ; 0.484 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P280-P273-P302+P352-P305+P351+P338-P310-P330-P363-P403-P501	UN#:	3335
Hazard Statements:	H302-H317-H318-H412	Packing Group:	Ⅲ
GHS Pictogram:

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