1-Dodecylpyridin-1-ium chloride hydrate

Introduction

CAS No. :	139549-68-1	MDL No. :	MFCD00150002
Formula :	C17H32ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BDGGUWSWAKGEGH-UHFFFAOYSA-M
M.W :	301.90	Pubchem ID :	16211802
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	11
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.81
TPSA :	13.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.98
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	5.02
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	25.0 mg/ml ; 0.0828 mol/l
Class :	Very soluble
Log S (Ali) :	0.38
Solubility :	726.0 mg/ml ; 2.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.00027 mg/ml ; 0.000000895 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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