(2,2,2-Trifluoroacetyl)glycine

Introduction

CAS No. :	383-70-0	MDL No. :	MFCD00029784
Formula :	C4H4F3NO3	Boiling Point :	No data available
Linear Structure Formula :	CF3C(O)NHCH2COOH	InChI Key :	IFAXXCBMQJNCCF-UHFFFAOYSA-N
M.W :	171.07	Pubchem ID :	136227
Synonyms :		Chemical Name :	(2,2,2-Trifluoroacetyl)glycine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	26.31
TPSA :	66.4 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	27.5 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	10.7 mg/ml ; 0.0624 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	49.3 mg/ml ; 0.288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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

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