6-Chloro-3-fluoro-2-(trifluoromethyl)pyridine

Introduction

CAS No. :	1227511-58-1	MDL No. :	MFCD16610411
Formula :	C6H2ClF4N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IAMZZUGNIRVXSJ-UHFFFAOYSA-N
M.W :	199.53	Pubchem ID :	72183129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.21
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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.137 mg/ml ; 0.000685 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.348 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0308 mg/ml ; 0.000155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P363-P370+P378-P403+P233+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H302+H312+H332-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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