5-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole

Introduction

CAS No. :	104054-27-5	MDL No. :	MFCD00864502
Formula :	C14H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSWPZIDYAHLZDD-UHFFFAOYSA-N
M.W :	212.29	Pubchem ID :	71310
Synonyms :	MPV 1248;Antisedan	Chemical Name :	5-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.2
TPSA :	28.68 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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0756 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.104 mg/ml ; 0.000492 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.000908 mg/ml ; 0.00000428 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-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