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

Introduction

CAS No. :	185346-17-2	MDL No. :	MFCD07368373
Formula :	C19H27N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBWMXPSQXYYPJG-GJZGRUSLSA-N
M.W :	329.44	Pubchem ID :	851583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.3
TPSA :	56.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0133 mg/ml ; 0.0000405 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00334 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00225 mg/ml ; 0.00000682 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.51

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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