1-(Fluoro(pyrrolidin-1-yl)methylene)pyrrolidin-1-ium hexafluorophosphate(V)

Introduction

CAS No. :	164298-25-3	MDL No. :	MFCD02683430
Formula :	C9H16F7N2P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MNJUGQKOHJQOCK-UHFFFAOYSA-N
M.W :	316.20	Pubchem ID :	10935980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.65
TPSA :	19.84 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 :	Yes
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	6.78
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.013 mg/ml ; 0.000041 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.34
Solubility :	0.0146 mg/ml ; 0.0000461 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	4.95 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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