(R)-3-(Propionyloxy)-4-(trimethylammonio)butanoate hydrochloride

Introduction

CAS No. :	119793-66-7	MDL No. :	MFCD00274137
Formula :	C10H20ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTFMPDDJYRFWQE-DDWIOCJRSA-N
M.W :	253.72	Pubchem ID :	157836
Synonyms :	L-Propionylcarnitine chloride;ST-261;L-Propionylcarnitine;Levocarnitine propionate;C3 Carnitine;Propionyl-L-carnitine (chloride);Levocarnitine propionate hydrochloride	Chemical Name :	(R)-3-(Propionyloxy)-4-(trimethylammonio)butanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.64
TPSA :	66.43 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-2.67
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	6.56 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	2.57 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	3.86 mg/ml ; 0.0152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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