3-Aminodihydrothiophen-2(3H)-one hydrochloride

Introduction

CAS No. :	6038-19-3	MDL No. :	MFCD00012724
Formula :	C4H8ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSEGSUBKDDEALH-UHFFFAOYSA-N
M.W :	153.63	Pubchem ID :	110753
Synonyms :	DL-Homocysteine thiolactone (hydrochloride);NSC 22879;DL-Hcy TLHC;DL-Hcy thiolactone;DL-Homocysteine thiolactone hydrochloride	Chemical Name :	3-Aminodihydrothiophen-2(3H)-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.69
TPSA :	68.39 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 :	Yes
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	8.84 mg/ml ; 0.0576 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	2.9 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	69.3 mg/ml ; 0.451 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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

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