2-Hydroxy-5-iodonicotinic acid

Introduction

CAS No. :	390360-97-1	MDL No. :	MFCD11100199
Formula :	C6H4INO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WIUHBFOGCTVLEH-UHFFFAOYSA-N
M.W :	265.01	Pubchem ID :	10849256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.94
TPSA :	70.42 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.417 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.595 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.44 mg/ml ; 0.0167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

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

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