1,1'-(Decane-1,10-diyl)bis(N-octylpyridin-4(1H)-imine) dihydrochloride

Introduction

CAS No. :	70775-75-6	MDL No. :	MFCD01938808
Formula :	C36H64Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMGTYJPMKXNQFY-UHFFFAOYSA-N
M.W :	623.83	Pubchem ID :	51166
Synonyms :	Octenidine (hydrochloride);Octenidine Dihydrochloride;WIN 41,464-2	Chemical Name :	1,1'-(Decane-1,10-diyl)bis(N-octylpyridin-4(1H)-imine) dihydrochloride

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.72
Num. rotatable bonds :	25
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	191.81
TPSA :	34.58 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) :	-1.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	12.59
Log Po/w (WLOGP) :	11.24
Log Po/w (MLOGP) :	5.11
Log Po/w (SILICOS-IT) :	11.66
Consensus Log Po/w :	8.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.2
Solubility :	0.0000000393 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-13.34
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.87
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.21

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:

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