2-Methyl-6-nitro-1,3-benzoxazole

Introduction

CAS No. :	5683-43-2	MDL No. :	MFCD00022848
Formula :	C8H6N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DPVZLXWUFYMLBK-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	79766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.8
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.404 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.134 mg/ml ; 0.00075 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.371 mg/ml ; 0.00208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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

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