23616-79-7 N-Benzyl-N,N-dibutylbutan-1-aminium chloride

Introduction

CAS No. :	23616-79-7	MDL No. :	MFCD00011849
Formula :	C19H34ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJGNLOIQCWLBJR-UHFFFAOYSA-M
M.W :	311.93	Pubchem ID :	159952
Synonyms :		Chemical Name :	N-Benzyl-N,N-dibutylbutan-1-aminium chloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.32
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.28
Log Po/w (XLOGP3) :	6.33
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	5.29
Consensus Log Po/w :	2.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00177 mg/ml ; 0.00000566 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.12
Solubility :	0.000237 mg/ml ; 0.000000759 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.66
Solubility :	0.00000682 mg/ml ; 0.0000000219 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H302-H319	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