72-17-3 Sodium 2-hydroxypropanoate

Introduction

CAS No. :	72-17-3	MDL No. :	MFCD00065400
Formula :	C3H5NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGSFWBMYFKHRBD-UHFFFAOYSA-M
M.W :	112.06	Pubchem ID :	23666456
Synonyms :	Lactic acid sodium	Chemical Name :	Sodium 2-hydroxypropanoate

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	17.53
TPSA :	60.36 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 :	Yes
Log Kp (skin permeation) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.33
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	-1.88
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	-2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	108.0 mg/ml ; 0.966 mol/l
Class :	Very soluble
Log S (Ali) :	-0.07
Solubility :	95.0 mg/ml ; 0.848 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.98
Solubility :	1080.0 mg/ml ; 9.62 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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