Sodium 3,4-dicarboxy-3-hydroxybutanoate

Introduction

CAS No. :	18996-35-5	MDL No. :	MFCD00013067
Formula :	C6H7NaO7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HWPKGOGLCKPRLZ-UHFFFAOYSA-M
M.W :	214.11	Pubchem ID :	23666341
Synonyms :		Chemical Name :	Sodium 3,4-dicarboxy-3-hydroxybutanoate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	35.53
TPSA :	134.96 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.37
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	-2.58
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	-2.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.25
Solubility :	377.0 mg/ml ; 1.76 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.6
Solubility :	53.7 mg/ml ; 0.251 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.71
Solubility :	11000.0 mg/ml ; 51.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P301+P312-P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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