(E)-N-(2-Chloro-6-methylphenyl)-3-ethoxyacrylamide

Introduction

CAS No. :	863127-76-8	MDL No. :	MFCD13185963
Formula :	C12H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBYFNZJHXGNAGW-BQYQJAHWSA-N
M.W :	239.70	Pubchem ID :	44557928
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.76
TPSA :	38.33 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.938 mg/ml ; 0.00391 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.43 mg/ml ; 0.00597 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0224 mg/ml ; 0.0000933 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine