N-Benzyl-N,N-dimethylhexadecan-1-aminium chloride

Introduction

CAS No. :	122-18-9	MDL No. :	MFCD00011625
Formula :	C25H46ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXPWTBGAZSPLHA-UHFFFAOYSA-M
M.W :	396.09	Pubchem ID :	31202
Synonyms :	Benzyldimethylhexadecylammonium chloride	Chemical Name :	N-Benzyl-N,N-dimethylhexadecan-1-aminium chloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.76
Num. rotatable bonds :	17
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.16
TPSA :	0.0 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) :	-1.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.17
Log Po/w (XLOGP3) :	10.33
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	7.82
Consensus Log Po/w :	4.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.85
Solubility :	0.00000565 mg/ml ; 0.0000000143 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.27
Solubility :	0.0000000212 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.04
Solubility :	0.0000000359 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302+H312-H314-H410	Packing Group:	Ⅲ
GHS Pictogram:

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