Sodium acrylate(~white)

Introduction

CAS No. :	7446-81-3	MDL No. :	MFCD00067207
Formula :	C3H3NaO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NNMHYFLPFNGQFZ-UHFFFAOYSA-M
M.W :	94.04	Pubchem ID :	4068533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	15.89
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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.59
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	-1.08
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	24.9 mg/ml ; 0.264 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	16.5 mg/ml ; 0.175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.44
Solubility :	259.0 mg/ml ; 2.75 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P305+P351+P338-P273	UN#:	3077
Hazard Statements:	H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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