tert-Butyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate

Introduction

CAS No. :	1093759-80-8	MDL No. :	MFCD11501650
Formula :	C12H18F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKGLHGUIKUSWSB-UHFFFAOYSA-N
M.W :	281.27	Pubchem ID :	49759203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.6
TPSA :	46.61 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.475 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.262 mg/ml ; 0.000931 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	2.2 mg/ml ; 0.00783 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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