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

Introduction

CAS No. :	205444-22-0	MDL No. :	MFCD10699394
Formula :	C6H2ClF3IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHKQSKCFLAXPKK-UHFFFAOYSA-N
M.W :	307.44	Pubchem ID :	10859785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.97
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0203 mg/ml ; 0.0000661 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.33
Solubility :	0.144 mg/ml ; 0.000468 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.0106 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

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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