N-Benzyl-N-butyl-3-methylaniline

Introduction

CAS No. :	187101-94-6	MDL No. :	MFCD04038164
Formula :	C18H23N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IVPGBARNBSACEL-UHFFFAOYSA-N
M.W :	253.38	Pubchem ID :	15404537
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.52
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	5.15
Log Po/w (WLOGP) :	4.65
Log Po/w (MLOGP) :	4.59
Log Po/w (SILICOS-IT) :	4.61
Consensus Log Po/w :	4.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00475 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.96
Solubility :	0.00276 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.000057 mg/ml ; 0.000000225 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
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