7-Bromo-2-methylbenzo[d]oxazole

Introduction

CAS No. :	1239489-82-7	MDL No. :	MFCD12965124
Formula :	C8H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKDLGCJXIKUIRB-UHFFFAOYSA-N
M.W :	212.04	Pubchem ID :	52987925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.68
TPSA :	26.03 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.059 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.187 mg/ml ; 0.00088 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0147 mg/ml ; 0.0000692 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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