N-(4-[(2E)-3-(dimethylamino)prop-2-enoyl]phenyl)acetamide

Introduction

CAS No. :	1056165-71-9	MDL No. :	MFCD08559039
Formula :	C13H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBZDFAKFAMKMMN-CMDGGOBGSA-N
M.W :	232.28	Pubchem ID :	13476041
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.79
TPSA :	49.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.4 mg/ml ; 0.00604 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.31 mg/ml ; 0.00563 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.265 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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