2-Chloro-3-fluoro-4-iodopyridine

Introduction

CAS No. :	148639-07-0	MDL No. :	MFCD04972389
Formula :	C5H2ClFIN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GONULLRFSHKLBS-UHFFFAOYSA-N
M.W :	257.43	Pubchem ID :	11065087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.92
TPSA :	12.89 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0739 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.856 mg/ml ; 0.00332 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0344 mg/ml ; 0.000134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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