2,6-Bis(4,5-dihydrooxazol-2-yl)pyridine

Introduction

CAS No. :	165125-95-1	MDL No. :	MFCD28145681
Formula :	C11H11N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOCRKHKJFCWTHG-UHFFFAOYSA-N
M.W :	217.22	Pubchem ID :	5242420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.36
TPSA :	56.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	4.29 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	9.91 mg/ml ; 0.0456 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.125 mg/ml ; 0.000575 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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