N,N,N-Trimethylhexadecan-1-aminium chloride

Introduction

CAS No. :	112-02-7	MDL No. :	MFCD00011773
Formula :	C19H42ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOWHHFRSBJGXCM-UHFFFAOYSA-M
M.W :	320.00	Pubchem ID :	8154
Synonyms :		Chemical Name :	N,N,N-Trimethylhexadecan-1-aminium chloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	15
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.67
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.96
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	6.03
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.578 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.645 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.55
Solubility :	0.000009 mg/ml ; 0.0000000281 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P361+P364-P391-P405-P501	UN#:	2923
Hazard Statements:	H302-H311-H314-H410	Packing Group:	Ⅲ
GHS Pictogram:

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