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

Introduction

CAS No. :	189014-95-7	MDL No. :	MFCD31706427
Formula :	C13H15N3O2	Boiling Point :	-
Linear Structure Formula :	C5H3N(C3H3NOCH3)2	InChI Key :	UHXIDHCQNRFIHV-IUCAKERBSA-N
M.W :	245.28	Pubchem ID :	24897122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.97
TPSA :	56.07 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.09 mg/ml ; 0.00446 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.65 mg/ml ; 0.00674 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0688 mg/ml ; 0.000281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.88

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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