S-(2-Pyridylthio)cysteamine hydrochloride

Introduction

CAS No. :	106139-15-5	MDL No. :	MFCD01863453
Formula :	C7H11ClN2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEKLFMRSNLFPRB-UHFFFAOYSA-N
M.W :	222.76	Pubchem ID :	13985234
Synonyms :	(S)-2-Pyridylthio Cysteamine Hydrochloride;2-(Pyridyldithio)ethylamine hydrochloride	Chemical Name :	S-(2-Pyridylthio)cysteamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.03
TPSA :	89.51 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.04 mg/ml ; 0.00469 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.185 mg/ml ; 0.00083 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.447 mg/ml ; 0.002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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