(E)-Ethyl 3-acetamidobut-2-enoate

Introduction

CAS No. :	23652-67-7	MDL No. :	MFCD02974463
Formula :	C8H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNBWGWPKGHGLOY-AATRIKPKSA-N
M.W :	171.19	Pubchem ID :	5893756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.38
TPSA :	55.4 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	13.8 mg/ml ; 0.0805 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.55 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	10.3 mg/ml ; 0.0601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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