1,1'-Hexamethylenebis[5-(p-chlorophenyl)biguanide]

Introduction

CAS No. :	55-56-1	MDL No. :	MFCD00009673
Formula :	C22H30Cl2N10	Boiling Point :	-
Linear Structure Formula :	C6H12(NHCNHNHCNHNHC6H4Cl)2	InChI Key :	GHXZTYHSJHQHIJ-UHFFFAOYSA-N
M.W :	505.45	Pubchem ID :	9552079
Synonyms :		Chemical Name :	1,1'-Hexamethylenebis[5-(p-chlorophenyl)biguanide]

Physicochemical Properties

Num. heavy atoms :	34
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 :	143.43
TPSA :	167.58 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	3.47 mg/ml ; 0.00687 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.355 mg/ml ; 0.000702 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-9.07
Solubility :	0.000000426 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.64

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P305+P351+P338-P342+P311-P501	UN#:	3077
Hazard Statements:	H315-H319-H334-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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