3-Hydroxy-4-(trimethylammonio)butanoate hydrochloride

Introduction

CAS No. :	461-05-2	MDL No. :	MFCD00011904
Formula :	C7H16ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	197.66	Pubchem ID :	-
Synonyms :	DL-Carnitine chloride	Chemical Name :	3-Hydroxy-4-(trimethylammonio)butanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
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 :	46.09
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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	-1.0
Log Po/w (MLOGP) :	-3.46
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	-1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	33.1 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	33.0 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	35.6 mg/ml ; 0.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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