tert-Butyl 4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate

Introduction

CAS No. :	550371-74-9	MDL No. :	MFCD16990768
Formula :	C11H18F3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPCANPVVCVCTOJ-UHFFFAOYSA-N
M.W :	269.26	Pubchem ID :	22061329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.79
TPSA :	49.77 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.958 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.711 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	4.22 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

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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