Methyl 3-(methylamino)but-2-enoate

Introduction

CAS No. :	13412-12-9	MDL No. :	MFCD00027383
Formula :	C6H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	129.16	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.57
TPSA :	38.33 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	7.38 mg/ml ; 0.0572 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	2.74 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	18.9 mg/ml ; 0.147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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