1-(tert-Butoxycarbonyl)-3,3-difluoropiperidine-4-carboxylic acid

Introduction

CAS No. :	1303972-81-7	MDL No. :	MFCD18909780
Formula :	C11H17F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZMYOCGJMSBEDV-UHFFFAOYSA-N
M.W :	265.25	Pubchem ID :	72207303
Synonyms :		Chemical Name :	1-(tert-Butoxycarbonyl)-3,3-difluoropiperidine-4-carboxylic acid

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 :	1.0
Molar Refractivity :	63.31
TPSA :	66.84 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.95 mg/ml ; 0.00734 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.921 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	16.9 mg/ml ; 0.0635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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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