2-(Pyridin-3-yl)-4,5-dihydrooxazole

Introduction

CAS No. :	40055-37-6	MDL No. :	MFCD00183228
Formula :	C8H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVASBRDDSBRETH-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	794242
Synonyms :		Chemical Name :	2-(Pyridin-3-yl)-4,5-dihydrooxazole

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.8
TPSA :	34.48 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	6.74 mg/ml ; 0.0455 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	31.0 mg/ml ; 0.209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.365 mg/ml ; 0.00247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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