2-Bromo-9H-xanthen-9-one

Introduction

CAS No. :	56341-31-2	MDL No. :	MFCD00089598
Formula :	C13H7BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DYQUGFRRGGOYCA-UHFFFAOYSA-N
M.W :	275.10	Pubchem ID :	5068963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.69
TPSA :	30.21 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) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00355 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00649 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.0002 mg/ml ; 0.000000728 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	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