N-Ethyl-N-(o-tolyl)but-2-enamide

Introduction

CAS No. :	483-63-6	MDL No. :	MFCD00026989
Formula :	C13H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNTGGZPQPQTDQF-XBXARRHUSA-N
M.W :	203.28	Pubchem ID :	688020
Synonyms :	N-Ethyl-o-Crotonotoluidide	Chemical Name :	N-Ethyl-N-(o-tolyl)but-2-enamide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.57
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.247 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.248 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0921 mg/ml ; 0.000453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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