2,5-Dibromoisonicotinic acid

Introduction

CAS No. :	942473-59-8	MDL No. :	MFCD08741485
Formula :	C6H3Br2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLIZDLYBXIPXCR-UHFFFAOYSA-N
M.W :	280.90	Pubchem ID :	26343696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.6
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.163 mg/ml ; 0.000581 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.473 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.223 mg/ml ; 0.000794 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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