Triethylmethylammonium chloride

Introduction

CAS No. :	10052-47-8	MDL No. :	MFCD00059972
Formula :	C7H18ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NIUZJTWSUGSWJI-UHFFFAOYSA-M
M.W :	151.68	Pubchem ID :	82326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.99
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) :	-8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.06
Log Po/w (XLOGP3) :	-2.19
Log Po/w (WLOGP) :	-1.5
Log Po/w (MLOGP) :	-1.46
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	-1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.8
Solubility :	951.0 mg/ml ; 6.27 mol/l
Class :	Highly soluble
Log S (Ali) :	2.72
Solubility :	79900.0 mg/ml ; 526.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.344 mg/ml ; 0.00227 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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