3,5-Dichloro-2-fluoro-4-iodopyridine

Introduction

CAS No. :	406676-24-2	MDL No. :	MFCD19688057
Formula :	C5HCl2FIN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NMNRATSOHRLVFY-UHFFFAOYSA-N
M.W :	291.88	Pubchem ID :	15533857
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	46.93
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.023 mg/ml ; 0.0000788 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.13
Solubility :	0.215 mg/ml ; 0.000738 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00969 mg/ml ; 0.0000332 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

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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