Sodium (R)-3-hydroxybutanoate

Introduction

CAS No. :	13613-65-5	MDL No. :	MFCD00077788
Formula :	C4H7NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBPUSGBJDWCHKC-AENDTGMFSA-M
M.W :	126.09	Pubchem ID :	23679703
Synonyms :	(R)-3-Hydroxybutyric acid sodium;(R)-(-)-3-Hydroxybutanoic acid sodium	Chemical Name :	Sodium (R)-3-hydroxybutanoate

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.33
TPSA :	60.36 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.9
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-1.49
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	-3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	88.1 mg/ml ; 0.698 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	67.9 mg/ml ; 0.539 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.55
Solubility :	450.0 mg/ml ; 3.57 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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