6-Nitrobenzo[d]oxazole

Introduction

CAS No. :	17200-30-5	MDL No. :	MFCD00797933
Formula :	C7H4N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NNESGHWUVLNAML-UHFFFAOYSA-N
M.W :	164.12	Pubchem ID :	2794803
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.83
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	0.942 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.48 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.849 mg/ml ; 0.00518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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