(E)-N-(3-(3-(Dimethylamino)acryloyl)phenyl)-N-methylacetamide

Introduction

CAS No. :	1227694-88-3	MDL No. :	MFCD09833226
Formula :	C14H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWHTXVLCGAQQRA-CMDGGOBGSA-N
M.W :	246.31	Pubchem ID :	10198778
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.69
TPSA :	40.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.86 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	4.05 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.602 mg/ml ; 0.00244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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