(R)-3-Hydroxy-4-(trimethylammonio)butanoate

Introduction

CAS No. :	541-15-1	MDL No. :	MFCD00038747
Formula :	C7H15NO3	Boiling Point :	-
Linear Structure Formula :	(CH3)3NCH2CH(OH)CH2COO	InChI Key :	PHIQHXFUZVPYII-ZCFIWIBFSA-N
M.W :	161.20	Pubchem ID :	10917
Synonyms :	(R)-Carnitine;Levocarnitine;Carnitine;ST-198;L-Cartin;Carnitor;R-Carnitine;(–)-Carnitine	Chemical Name :	(R)-3-Hydroxy-4-(trimethylammonio)butanoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.13
TPSA :	60.36 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.37
Log Po/w (XLOGP3) :	-0.84
Log Po/w (WLOGP) :	-1.81
Log Po/w (MLOGP) :	-3.79
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	-1.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	145.0 mg/ml ; 0.899 mol/l
Class :	Very soluble
Log S (Ali) :	0.05
Solubility :	182.0 mg/ml ; 1.13 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	29.1 mg/ml ; 0.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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