1-Butylpyridinium Chloride

Introduction

CAS No. :	1124-64-7	MDL No. :	MFCD00060047
Formula :	C9H14ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	POKOASTYJWUQJG-UHFFFAOYSA-M
M.W :	171.67	Pubchem ID :	2734171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.31
TPSA :	3.88 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.35
Log Po/w (XLOGP3) :	-2.86
Log Po/w (WLOGP) :	-1.22
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	-0.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.69
Solubility :	844.0 mg/ml ; 4.92 mol/l
Class :	Highly soluble
Log S (Ali) :	3.34
Solubility :	371000.0 mg/ml ; 2160.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.29 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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