Sodiumpropionate

Introduction

CAS No. :	137-40-6	MDL No. :	MFCD00002759
Formula :	C3H5NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXKPEJDQGNYQSM-UHFFFAOYSA-M
M.W :	96.06	Pubchem ID :	2723816
Synonyms :		Chemical Name :	Sodiumpropionate

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	16.36
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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.68
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	-0.85
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	-1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	25.4 mg/ml ; 0.265 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	17.6 mg/ml ; 0.183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.09
Solubility :	118.0 mg/ml ; 1.22 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:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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