2-(1-((6-(4-Chlorophenoxy)pyridin-3-yl)methyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxam

Introduction

CAS No. :	1558021-37-6	MDL No. :	MFCD31813657
Formula :	C20H18ClN3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMMHKGLPKAQOOH-UHFFFAOYSA-N
M.W :	431.83	Pubchem ID :	73052863
Synonyms :		Chemical Name :	2-(1-((6-(4-Chlorophenoxy)pyridin-3-yl)methyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxamido)acetic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	109.95
TPSA :	129.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.092 mg/ml ; 0.000213 mol/l
Class :	Soluble
Log S (Ali) :	-4.54
Solubility :	0.0123 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00448 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
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