Tetramethylammonium chloride

Introduction

CAS No. :	75-57-0	MDL No. :	MFCD00011628
Formula :	C4H12ClN	Boiling Point :	-
Linear Structure Formula :	N(CH3)4Cl	InChI Key :	OKIZCWYLBDKLSU-UHFFFAOYSA-M
M.W :	109.60	Pubchem ID :	6379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.57
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.02
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	-2.67
Log Po/w (MLOGP) :	-2.53
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	6.92 mg/ml ; 0.0631 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	23.3 mg/ml ; 0.213 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	4.9 mg/ml ; 0.0447 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310+P330-P305+P351+P338-P312	UN#:	2811
Hazard Statements:	H301+H311-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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