2-Amino-N-(2,2,2-trifluoroethyl)acetamide

Introduction

CAS No. :	359821-38-8	MDL No. :	MFCD09944516
Formula :	C4H7F3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ACUOJJBRHCFOKT-UHFFFAOYSA-N
M.W :	156.11	Pubchem ID :	24705143
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.24
TPSA :	55.12 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	65.1 mg/ml ; 0.417 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	56.8 mg/ml ; 0.364 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	9.78 mg/ml ; 0.0627 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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