3-Bromo-2-hydroxy-5-nitrobenzaldehyde

Introduction

CAS No. :	16789-84-7	MDL No. :	MFCD00051833
Formula :	C7H4BrNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BESBCGANGAEHPM-UHFFFAOYSA-N
M.W :	246.02	Pubchem ID :	519307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.37
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.099 mg/ml ; 0.000402 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0125 mg/ml ; 0.0000506 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.4 mg/ml ; 0.00977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
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