1171331-39-7 2-Amino-N-(2,2,2-trifluoroethyl)acetamide hydrochloride

Introduction

CAS No. :	1171331-39-7	MDL No. :	MFCD12197070
Formula :	C4H8ClF3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBNFKWRZLGVLSH-UHFFFAOYSA-N
M.W :	192.57	Pubchem ID :	42913698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	34.21
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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	14.7 mg/ml ; 0.0765 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	10.1 mg/ml ; 0.0525 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	12.1 mg/ml ; 0.0627 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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