1-Butyl-3-methylpyridinium Chloride

Introduction

CAS No. :	125652-55-3	MDL No. :	MFCD08458942
Formula :	C10H16ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PHCASOSWUQOQAG-UHFFFAOYSA-M
M.W :	185.69	Pubchem ID :	19876500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.27
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) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.56
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.102 mg/ml ; 0.000548 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.152 mg/ml ; 0.000816 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.125 mg/ml ; 0.000671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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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