CAS RN: 874116-35-5
N-(6-aminohexyl)-N’-methyl-2,2′-biimidazole
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS874116-35-5
- Purity/Analytical Methods: >99.0%
874116-35-5 / 6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexan-1-amine
Basic Information
CAS
874116-35-5
Multi CAS
No
Molecular Formula
C13H21N5
Molecular Weight
247.340000
Exact Mass
247.179696
InChI
InChI=1S/C13H21N5/c1-17-10-7-15-12(17)13-16-8-11-18(13)9-5-3-2-4-6-14/h7-8,10-11H,2-6,9,14H2,1H3
InChIKey
UETSKFWPRDLPLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.95
TPSA
61.66
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
0.2
Consensus LogP
1.2
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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