2-Bromo-1-(4-hydroxyphenyl)ethanone

Introduction

CAS No. :	2491-38-5	MDL No. :	MFCD00072424
Formula :	C8H7BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJYOFQHKEWTQRH-UHFFFAOYSA-N
M.W :	215.04	Pubchem ID :	4964
Synonyms :	PTP Inhibitor I;4-Hydroxyphenacyl bromide;Protein Tyrosine Phosphatase Inhibitor I;SHP-1 Inhibitor II;α-Bromo-4-hydroxyacetophenone	Chemical Name :	2-Bromo-1-(4-hydroxyphenyl)ethanone

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.53
TPSA :	37.3 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.543 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.26 mg/ml ; 0.00584 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.198 mg/ml ; 0.000923 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H302-H314-H290	Packing Group:	Ⅱ
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