885588-03-4|3-((2-Fluoro-4-iodophenyl)amino)isonicotinic acid

Introduction

CAS No. :	885588-03-4	MDL No. :	MFCD22575002
Formula :	C12H8FIN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LKJJUICFLVYDJQ-UHFFFAOYSA-N
M.W :	358.11	Pubchem ID :	59026791
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.42
TPSA :	62.22 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0148 mg/ml ; 0.0000413 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.2
Solubility :	0.0226 mg/ml ; 0.0000632 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00252 mg/ml ; 0.00000705 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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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