1-Bromodibenzo[b,d]furan

Introduction

CAS No. :	50548-45-3	MDL No. :	MFCD00094238
Formula :	C12H7BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WUYYVOWEBMOELQ-UHFFFAOYSA-N
M.W :	247.09	Pubchem ID :	190542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.42
TPSA :	13.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00285 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.00666 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.82
Solubility :	0.000374 mg/ml ; 0.00000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

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

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