2-Acetamido-4,4,4-trifluorobutanoic acid

Introduction

CAS No. :	120097-65-6	MDL No. :	MFCD19661012
Formula :	C6H8F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCCRZHTXNJUSFS-UHFFFAOYSA-N
M.W :	199.13	Pubchem ID :	14132853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.92
TPSA :	66.4 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	14.2 mg/ml ; 0.0712 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	4.89 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	20.6 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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