401788-99-6 1-Butyl-4-methylpyridinium Hexafluorophosphate

Introduction

CAS No. :	401788-99-6	MDL No. :	MFCD03095438
Formula :	C10H16F6NP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XBSZSSGZQFAUPF-UHFFFAOYSA-N
M.W :	295.20	Pubchem ID :	11254899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.99
TPSA :	17.47 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) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	7.99
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	6.33 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (Ali) :	0.16
Solubility :	432.0 mg/ml ; 1.46 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.198 mg/ml ; 0.000671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.55

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

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