2,6-Dichloro-3-(trifluoromethyl)pyridine

Introduction

CAS No. :	55304-75-1	MDL No. :	MFCD00042245
Formula :	C6H2Cl2F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPWAAFFFSGQECJ-UHFFFAOYSA-N
M.W :	215.99	Pubchem ID :	1810337
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 :	39.26
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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0351 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0518 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0153 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine