1-Octylpyridin-1-ium chloride

Introduction

CAS No. :	4086-73-1	MDL No. :	MFCD08458952
Formula :	C13H22ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVIYAWWBKPWUOH-UHFFFAOYSA-M
M.W :	227.77	Pubchem ID :	77708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.54
TPSA :	3.88 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) :	-8.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.77
Log Po/w (XLOGP3) :	-1.12
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	94.8 mg/ml ; 0.416 mol/l
Class :	Very soluble
Log S (Ali) :	1.53
Solubility :	7710.0 mg/ml ; 33.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.00854 mg/ml ; 0.0000375 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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