N1,N14-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-Tetraazatetradecanediimidamide dihydrochloride

Introduction

CAS No. :	3697-42-5	MDL No. :	MFCD00068998
Formula :	C22H32Cl4N10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJLVQTJZDCGNJN-UHFFFAOYSA-N
M.W :	578.37	Pubchem ID :	9571016
Synonyms :	Chlorhexidine (hydrochloride);NSC-185;CHX;Chlorhexidine 2HCl;Chlorhexidine dihydrochloride	Chemical Name :	N1,N14-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-Tetraazatetradecanediimidamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	17
Num. H-bond acceptors :	4.0
Num. H-bond donors :	10.0
Molar Refractivity :	157.36
TPSA :	167.58 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.66

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.142 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (Ali) :	-4.81
Solubility :	0.00888 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.07
Solubility :	0.000000488 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.8

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