5536-61-8 Sodium methacrylate

Introduction

CAS No. :	5536-61-8	MDL No. :	MFCD00045886
Formula :	C4H5NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SONHXMAHPHADTF-UHFFFAOYSA-M
M.W :	108.07	Pubchem ID :	3255932
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.7
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.12
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	-0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	10.1 mg/ml ; 0.0933 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	4.73 mg/ml ; 0.0438 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.02
Solubility :	113.0 mg/ml ; 1.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

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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