Sodium dodecanoate

Introduction

CAS No. :	629-25-4	MDL No. :	MFCD00041754
Formula :	C12H23NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTURAGWYSMTVOW-UHFFFAOYSA-M
M.W :	222.30	Pubchem ID :	2735067
Synonyms :		Chemical Name :	Sodium dodecanoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.63
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) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.82
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.139 mg/ml ; 0.000625 mol/l
Class :	Soluble
Log S (Ali) :	-4.75
Solubility :	0.00393 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.045 mg/ml ; 0.000202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
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