2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride

Introduction

CAS No. :	73218-79-8	MDL No. :	MFCD00135922
Formula :	C9H11Cl3N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTQYGBJVDRBCHC-UHFFFAOYSA-N
M.W :	281.57	Pubchem ID :	51763
Synonyms :	ALO 2145;Apraclonidine (hydrochloride);AL0 2145;Apraclonidine hydrochloride	Chemical Name :	2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	78.36
TPSA :	62.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.464 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.715 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0161 mg/ml ; 0.0000571 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
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