1-(Chloro(piperidin-1-yl)methylene)piperidin-1-ium hexafluorophosphate(V)

Introduction

CAS No. :	161308-40-3	MDL No. :	MFCD00191817
Formula :	C11H20ClF6N2P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GBGDXHWJVCOPDA-UHFFFAOYSA-N
M.W :	360.71	Pubchem ID :	15429165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.01
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) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.45
Log Po/w (WLOGP) :	7.41
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.44
Solubility :	0.0013 mg/ml ; 0.0000036 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.000859 mg/ml ; 0.00000238 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.7 mg/ml ; 0.00194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

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

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