N-Benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethanaminium benzoate

Introduction

CAS No. :	3734-33-6	MDL No. :	MFCD00031578
Formula :	C28H34N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWTINHYPRWEBQY-UHFFFAOYSA-N
M.W :	446.58	Pubchem ID :	19518
Synonyms :	THS-839;Denatonium (benzoate salt);WIN 16,568;NSC 157658;Lidocaine benzyl benzoate	Chemical Name :	N-Benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethanaminium benzoate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.04
TPSA :	69.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.34
Log Po/w (XLOGP3) :	5.59
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.94
Solubility :	0.000513 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.81
Solubility :	0.0000698 mg/ml ; 0.000000156 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.11
Solubility :	0.00000343 mg/ml ; 0.0000000077 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine