Sodium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

Introduction

CAS No. :	867-81-2	MDL No. :	MFCD00002767
Formula :	C9H16NNaO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQTHJBOWLPZUOI-FJXQXJEOSA-M
M.W :	241.22	Pubchem ID :	23679004
Synonyms :	Sodium pantothenate;Vitamin B5 sodium;Sodium D-Pantothenate;D-Pantothenic Acid (sodium salt);D-Pantothenate Sodium	Chemical Name :	Sodium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.27
TPSA :	109.69 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) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.54
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	-2.38
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	-3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	155.0 mg/ml ; 0.641 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	44.5 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	153.0 mg/ml ; 0.634 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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