Sodium 5-hydroxypentanoate

Introduction

CAS No. :	37435-69-1	MDL No. :	MFCD22192345
Formula :	C5H9NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJDDLWNQIJLIQU-UHFFFAOYSA-M
M.W :	140.11	Pubchem ID :	23695195
Synonyms :		Chemical Name :	Sodium 5-hydroxypentanoate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.14
TPSA :	60.36 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.83
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	-2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.39
Solubility :	57.3 mg/ml ; 0.409 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	26.4 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	79.5 mg/ml ; 0.568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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:

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