1,1-Dimethylpiperidin-1-ium-4-yl octadecyl phosphate

Introduction

CAS No. :	157716-52-4	MDL No. :
Formula :	C25H52NO4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZFPYBIJACMNJV-UHFFFAOYSA-N
M.W :	461.66	Pubchem ID :	148177
Synonyms :	KRX-0401;NSC 639966;NKA17;D21266	Chemical Name :	1,1-Dimethylpiperidin-1-ium-4-yl octadecyl phosphate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	20
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	138.51
TPSA :	68.4 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) :	-3.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.35
Log Po/w (XLOGP3) :	8.42
Log Po/w (WLOGP) :	7.68
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	6.58
Consensus Log Po/w :	4.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.69
Solubility :	0.0000949 mg/ml ; 0.000000206 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.73
Solubility :	0.000000087 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.92
Solubility :	0.00000552 mg/ml ; 0.000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.76

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

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