1-[6-(4-Chlorophenoxy)hexyl]-3-cyano-2-pyridin-4-ylguanidine

Introduction

CAS No. :	200484-11-3	MDL No. :	MFCD03700766
Formula :	C19H22ClN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOIPLTNGIAPDBY-UHFFFAOYSA-N
M.W :	371.86	Pubchem ID :	148198
Synonyms :	GMX1778	Chemical Name :	1-[6-(4-Chlorophenoxy)hexyl]-3-cyano-2-pyridin-4-ylguanidine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.47
TPSA :	82.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0222 mg/ml ; 0.0000596 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00171 mg/ml ; 0.0000046 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.55
Solubility :	0.0000104 mg/ml ; 0.0000000279 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.11

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