2-Chloro-4-iodo-6-(trifluoromethoxy)pyridine

Introduction

CAS No. :	1221171-96-5	MDL No. :	MFCD22571776
Formula :	C6H2ClF3INO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GBLAONUGHUCGKN-UHFFFAOYSA-N
M.W :	323.44	Pubchem ID :	49871804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.65
TPSA :	22.12 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00886 mg/ml ; 0.0000274 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0231 mg/ml ; 0.0000715 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0206 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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