2-(4-Fluorophenyl)naphtho[2,3-d]oxazole-4,9-dione

Introduction

CAS No. :	192718-06-2	MDL No. :	MFCD01033540
Formula :	C17H8FNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULJDFEYQOPCCPM-UHFFFAOYSA-N
M.W :	293.25	Pubchem ID :	2307331
Synonyms :		Chemical Name :	2-(4-Fluorophenyl)naphtho[2,3-d]oxazole-4,9-dione

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.2
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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.00925 mg/ml ; 0.0000315 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00635 mg/ml ; 0.0000216 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.87
Solubility :	0.0000393 mg/ml ; 0.000000134 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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