Sodium 2-propylpentanoate

Introduction

CAS No. :	1069-66-5	MDL No. :	MFCD00078604
Formula :	C8H15NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEQFSUDEHCCHBT-UHFFFAOYSA-M
M.W :	166.19	Pubchem ID :	16760703
Synonyms :	Sodium Valproate sodium;Valproic Acid (sodium salt);Valproic Acid, Convulex, Depakote, Epilim, Stavzor, Vilapro;VPA;Valproate;2-Propylvaleric Acid	Chemical Name :	Sodium 2-propylpentanoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.4
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.6
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.887 mg/ml ; 0.00533 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.094 mg/ml ; 0.000565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.54 mg/ml ; 0.0213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine