7,8-Dibromo-9-methyl-2-(piperazin-1-yl)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinoline hydrochloride

Introduction

CAS No. :	1609452-30-3	MDL No. :	MFCD31692363
Formula :	C15H19Br2ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQXLWUCQESKBSC-UHFFFAOYSA-N
M.W :	450.60	Pubchem ID :	73776232
Synonyms :	SEL120-34A;SEL120 hydrochloride;SEL120-34	Chemical Name :	7,8-Dibromo-9-methyl-2-(piperazin-1-yl)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinoline hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.34
TPSA :	33.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.00156 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.51
Solubility :	0.0139 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.00174 mg/ml ; 0.00000385 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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