4-(Dimethylamino)-1,1-dimethoxybut-3-en-2-one

Introduction

CAS No. :	67751-23-9	MDL No. :	MFCD00085024
Formula :	C8H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFZIBCAWOSFLFR-AATRIKPKSA-N
M.W :	173.21	Pubchem ID :	5709580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	45.36
TPSA :	38.77 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	34.8 mg/ml ; 0.201 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	48.6 mg/ml ; 0.28 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	81.2 mg/ml ; 0.469 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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

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