6-Chloropicolinoyl chloride

Introduction

CAS No. :	80099-98-5	MDL No. :	MFCD00274531
Formula :	C6H3Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INDXGKMKACLIJS-UHFFFAOYSA-N
M.W :	176.00	Pubchem ID :	10942976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.43
TPSA :	29.96 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.237 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.31 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.111 mg/ml ; 0.000628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301-H311-H314-H331	Packing Group:	Ⅲ
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