2-Phenylnaphtho[2,3-d]oxazole-4,9-dione

Introduction

CAS No. :	63388-44-3	MDL No. :	MFCD26960957
Formula :	C17H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMYQQADDUUDCCA-UHFFFAOYSA-N
M.W :	275.26	Pubchem ID :	509070
Synonyms :		Chemical Name :	2-Phenylnaphtho[2,3-d]oxazole-4,9-dione

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.25
TPSA :	60.17 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 :	Yes
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0122 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00757 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.6
Solubility :	0.0000691 mg/ml ; 0.000000251 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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