tert-Butyl 3-(6-fluoropyridin-2-yl)azetidine-1-carboxylate

Introduction

CAS No. :	1356109-81-3	MDL No. :	MFCD20528778
Formula :	C13H17FN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BZMVGOIBDSUZGE-UHFFFAOYSA-N
M.W :	252.28	Pubchem ID :	71304646
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.22
TPSA :	42.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.545 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.713 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.181 mg/ml ; 0.000718 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

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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