Sodium Trimethylacetate xHydrate

Introduction

CAS No. :	143174-36-1	MDL No. :	MFCD00150782
Formula :	C5H10O2.xH2O.Na	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXKVPNMBQUHJHF-UHFFFAOYSA-M
M.W :	142.13 (monohydrous basis)	Pubchem ID :	23666172
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.77
TPSA :	49.36 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.28
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	-2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	7.37 mg/ml ; 0.0519 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	3.37 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	58.2 mg/ml ; 0.409 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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