1-BOC-3-trifluoromethyl-piperidin-4-one

Introduction

CAS No. :	1159983-77-3	MDL No. :	MFCD08669340
Formula :	C11H16F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAKIKPITPDYEAD-UHFFFAOYSA-N
M.W :	267.25	Pubchem ID :	21054730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.79
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.31 mg/ml ; 0.0049 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	1.33 mg/ml ; 0.00496 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	2.38 mg/ml ; 0.00891 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

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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