2,4-Difluoro-3-iodopyridine

Introduction

CAS No. :	837364-88-2	MDL No. :	MFCD09029861
Formula :	C5H2F2IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AYKASHJPLZSRDC-UHFFFAOYSA-N
M.W :	240.98	Pubchem ID :	12175804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.87
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.186 mg/ml ; 0.000772 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	2.77 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0695 mg/ml ; 0.000288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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