N-Ethylacetamide

Introduction

CAS No. :	625-50-3	MDL No. :	MFCD00009029
Formula :	C4H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMDCZENCAXMSOU-UHFFFAOYSA-N
M.W :	87.12	Pubchem ID :	12253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.34
TPSA :	29.1 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	56.1 mg/ml ; 0.644 mol/l
Class :	Very soluble
Log S (Ali) :	-0.07
Solubility :	74.3 mg/ml ; 0.853 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	9.64 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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