1184-88-9 Sodium pivalate

Introduction

CAS No. :	1184-88-9	MDL No. :	MFCD00064202
Formula :	C5H9NaO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SJRDNQOIQZOVQD-UHFFFAOYSA-M
M.W :	124.11	Pubchem ID :	23664765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.72
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.97
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	-1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	4.21 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	1.49 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	50.8 mg/ml ; 0.409 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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