N,N-Methylenebisacrylamide

Introduction

CAS No. :	110-26-9	MDL No. :	MFCD00008625
Formula :	C7H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZIUHHBKFKCYYJD-UHFFFAOYSA-N
M.W :	154.17	Pubchem ID :	8041
Synonyms :	Bisacrylamide;MBA;N,N-Methylenebisacrylamide;Methylenebisacrylamide	Chemical Name :	N,N-Methylenebisacrylamide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.82
TPSA :	58.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	50.8 mg/ml ; 0.33 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	19.0 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	10.6 mg/ml ; 0.0687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P280-P301+P310+P330-P302+P352+P312-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H312-H340-H350-H361-H372	Packing Group:	Ⅲ
GHS Pictogram:

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