N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)aniline hydrochloride

Introduction

CAS No. :	2508-72-7	MDL No. :	MFCD00058145
Formula :	C17H20ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	301.81	Pubchem ID :	-
Synonyms :	Phenazoline hydrochloride;Antazoline (hydrochloride);2-(N-Benzylanilinomethyl)-2-imidazoline Hydrochloride	Chemical Name :	N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)aniline hydrochloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.14
TPSA :	27.63 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0357 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.071 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.98
Solubility :	0.000318 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312+P330-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-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