3,5-Dichloro-2,6-difluoropyridine

Introduction

CAS No. :	698-51-1	MDL No. :	MFCD03001157
Formula :	C5HCl2F2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYTUSKIZXVPKBR-UHFFFAOYSA-N
M.W :	183.97	Pubchem ID :	643277
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	34.17
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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.0918 mg/ml ; 0.000499 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.224 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0281 mg/ml ; 0.000153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P260-P270-P271-P264-P280-P284-P302+P352-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P304+P340+P310-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H330-H301-H315-H319	Packing Group:	Ⅱ
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