1-(2-Ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzo[d]imidazole

Introduction

CAS No. :	87233-61-2	MDL No. :	MFCD00865647
Formula :	C17H26N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBUZBQVCBVDWKX-UHFFFAOYSA-N
M.W :	302.41	Pubchem ID :	3219
Synonyms :		Chemical Name :	1-(2-Ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.59
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.57
TPSA :	33.53 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.248 mg/ml ; 0.00082 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.835 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0414 mg/ml ; 0.000137 mol/l
Class :	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-P302+P352-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