N-caproicacidsodiumsalt

Introduction

CAS No. :	10051-44-2	MDL No. :	MFCD00059056
Formula :	C6H11NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDWXLZLRRVQONG-UHFFFAOYSA-M
M.W :	138.14	Pubchem ID :	4087444
Synonyms :	N-Caproicacid sodium;Hexanoate sodium	Chemical Name :	N-caproicacidsodiumsalt

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.79
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.54
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	-1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.15 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	0.568 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	8.6 mg/ml ; 0.0622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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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