4,6-Dibromodibenzo[b,d]furan

Introduction

CAS No. :	201138-91-2	MDL No. :	MFCD00185686
Formula :	C12H6Br2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSJLDNSNUICSQC-UHFFFAOYSA-N
M.W :	325.98	Pubchem ID :	526362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	69.12
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) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	5.11
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	4.41

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.000675 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00279 mg/ml ; 0.00000856 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.0000743 mg/ml ; 0.000000228 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H413	Packing Group:	N/A
GHS Pictogram:

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