(S)-3-Aminodihydrofuran-2(3H)-one hydrochloride

Introduction

CAS No. :	2185-03-7	MDL No. :	MFCD00058172
Formula :	C4H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBKCXPRYTLOQKS-DFWYDOINSA-N
M.W :	137.56	Pubchem ID :	2733667
Synonyms :	L-Homoserine lactone (hydrochloride);L-HSL;(S)-Homoserine lactone;L-Homoserine lactone hydrochloride	Chemical Name :	(S)-3-Aminodihydrofuran-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 :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.19
TPSA :	52.32 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	21.8 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	20.5 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.05
Solubility :	154.0 mg/ml ; 1.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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