3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride

Introduction

CAS No. :	6249-56-5	MDL No. :	MFCD00011905
Formula :	C7H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNRKTORAJTTYIW-UHFFFAOYSA-N
M.W :	181.66	Pubchem ID :	22620
Synonyms :	Actinine chloride;γ-Butyrobetaine chloride;γBB hydrochloride;γ-Butyrobetaine hydrochloride;Deoxycarnitine chloride	Chemical Name :	3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.76
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.08
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	-2.44
Log Po/w (MLOGP) :	-2.6
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	-1.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	9.22 mg/ml ; 0.0508 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	8.9 mg/ml ; 0.049 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	3.95 mg/ml ; 0.0217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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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