(E)-4-(Dimethylamino)but-3-en-2-one

Introduction

CAS No. :	2802-08-6	MDL No. :	MFCD00142611
Formula :	C6H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QPWSKIGAQZAJKS-SNAWJCMRSA-N
M.W :	113.16	Pubchem ID :	5369152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.58
TPSA :	20.31 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	28.1 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	56.8 mg/ml ; 0.502 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	49.6 mg/ml ; 0.439 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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