89827-45-2 4-Bromodibenzo[b,d]furan

Introduction

CAS No. :	89827-45-2	MDL No. :	MFCD00185685
Formula :	C12H7BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DYTYBRPMNQQFFL-UHFFFAOYSA-N
M.W :	247.09	Pubchem ID :	458256
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 :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00182 mg/ml ; 0.00000735 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00317 mg/ml ; 0.0000128 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 :	2.53

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine