5-(2-Bromoacetyl)-2-hydroxybenzaldehyde

Introduction

CAS No. :	115787-50-3	MDL No. :	MFCD09833486
Formula :	C9H7BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPSGRBXPXIPMPF-UHFFFAOYSA-N
M.W :	243.05	Pubchem ID :	10944618
Synonyms :		Chemical Name :	5-(2-Bromoacetyl)-2-hydroxybenzaldehyde

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.92
TPSA :	54.37 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.08 mg/ml ; 0.00443 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.87 mg/ml ; 0.00768 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.253 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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