5-(4-Nitrophenyl)oxazole

Introduction

CAS No. :	1014-23-9	MDL No. :	MFCD00085148
Formula :	C9H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJFHVOMPLSSUEC-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	2737068
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.76
TPSA :	71.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.455 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.209 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.138 mg/ml ; 0.000726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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