3715-29-5 Sodium 3-methyl-2-oxobutanoate

Introduction

CAS No. :	3715-29-5	MDL No. :	MFCD00002581
Formula :	C5H7NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIQBZDCJCRFGKA-UHFFFAOYSA-M
M.W :	138.10	Pubchem ID :	2724059
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.18
TPSA :	57.2 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.94
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	-1.04
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	-2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	13.4 mg/ml ; 0.0974 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	4.48 mg/ml ; 0.0324 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	148.0 mg/ml ; 1.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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