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

Introduction

CAS No. :	1086268-91-8	MDL No. :	MFCD22412766
Formula :	C8H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQGDOVGPZYTTCH-AATRIKPKSA-N
M.W :	157.21	Pubchem ID :	9834026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.28
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	16.6 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	16.4 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	17.5 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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