Sodium pentanoate

Introduction

CAS No. :	6106-41-8	MDL No. :	MFCD00066205
Formula :	C5H9NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHYPLJGBYPAQAK-UHFFFAOYSA-M
M.W :	124.11	Pubchem ID :	3669864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.98
TPSA :	40.13 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.96
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	-1.84

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 :	6.41 mg/ml ; 0.0516 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	1.81 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	20.6 mg/ml ; 0.166 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:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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