N,N,N-Trimethyl-1-phenylmethanaminium chloride

Introduction

CAS No. :	56-93-9	MDL No. :	MFCD00011782
Formula :	C10H16ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXHPPCXNWTUNSB-UHFFFAOYSA-M
M.W :	185.69	Pubchem ID :	5963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.06
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) :	-8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.3
Log Po/w (XLOGP3) :	-2.17
Log Po/w (WLOGP) :	-1.26
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	-1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.14
Solubility :	255.0 mg/ml ; 1.37 mol/l
Class :	Highly soluble
Log S (Ali) :	2.7
Solubility :	93200.0 mg/ml ; 502.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0186 mg/ml ; 0.0001 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:	P273-P260-P270-P202-P201-P264-P280-P302+P352-P391-P337+P313-P305+P351+P338-P308+P311-P362+P364-P332+P313-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H371-H373-H341-H411	Packing Group:	Ⅲ
GHS Pictogram:

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