2-((3-Carboxypropanoyl)oxy)-N,N,N-trimethylethanaminium chloride

Introduction

CAS No. :	5297-17-6	MDL No. :	MFCD00080728
Formula :	C9H18ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDHMZIUMVSRSIK-UHFFFAOYSA-N
M.W :	239.70	Pubchem ID :	199935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.66
TPSA :	63.6 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.72
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-2.9
Log Po/w (MLOGP) :	-2.96
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	-2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	18.3 mg/ml ; 0.0765 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	12.0 mg/ml ; 0.0499 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	3.93 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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