tert-Butyl 4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate

Introduction

CAS No. :	1093066-74-0	MDL No. :	MFCD18072966
Formula :	C13H22F2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIGPUFYOEHVLIA-UHFFFAOYSA-N
M.W :	276.32	Pubchem ID :	59606191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.85
TPSA :	32.78 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.628 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.935 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.85 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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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