(E)-Methyl 4-(dimethylamino)but-2-enoate

Introduction

CAS No. :	212776-19-7	MDL No. :	MFCD18207077
Formula :	C7H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CIBYNORTVQSQMW-SNAWJCMRSA-N
M.W :	143.18	Pubchem ID :	15870798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.47
TPSA :	29.54 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.19
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) :	-0.72
Solubility :	27.2 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	36.2 mg/ml ; 0.253 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	41.5 mg/ml ; 0.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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