2-(Dodecyldimethylammonio)acetate

Introduction

CAS No. :	683-10-3	MDL No. :	MFCD00084742
Formula :	C16H33NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVEKCXOJTLDBFE-UHFFFAOYSA-N
M.W :	271.44	Pubchem ID :	4292413
Synonyms :		Chemical Name :	2-(Dodecyldimethylammonio)acetate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.23
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	5.46
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0213 mg/ml ; 0.0000786 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.06
Solubility :	0.000237 mg/ml ; 0.000000871 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00128 mg/ml ; 0.0000047 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P302+P352+P312-P362+P364-P405-P501	UN#:	2811
Hazard Statements:	H301-H312	Packing Group:	Ⅲ
GHS Pictogram:

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