6-Bromobenzo[d]oxazole

Introduction

CAS No. :	375369-14-5	MDL No. :	MFCD03092891
Formula :	C7H4BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YXVFVHLEIBLKCA-UHFFFAOYSA-N
M.W :	198.02	Pubchem ID :	17902800
Synonyms :		Chemical Name :	6-Bromobenzo[d]oxazole

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.71
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.134 mg/ml ; 0.000676 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.681 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0336 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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