2-Chloro-5-iodonicotinic acid

Introduction

CAS No. :	59782-86-4	MDL No. :	MFCD08276959
Formula :	C6H3ClINO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDUZEGLVAGFGRA-UHFFFAOYSA-N
M.W :	283.45	Pubchem ID :	12629792
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 :	48.92
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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.184 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.606 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.31 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

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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