4-(Pyridin-3-ylmethylene)-2-((E)-styryl)oxazol-5(4H)-one

Introduction

CAS No. :	315694-89-4	MDL No. :	MFCD07278745
Formula :	C17H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFGMISOSPOPSHN-QCTDOKRBSA-N
M.W :	276.29	Pubchem ID :	5676111
Synonyms :		Chemical Name :	4-(Pyridin-3-ylmethylene)-2-((E)-styryl)oxazol-5(4H)-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.54
TPSA :	51.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0667 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0599 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00194 mg/ml ; 0.00000703 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.4

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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