CAS RN: 171102-29-7
AGN192836
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260204 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS171102-29-7
- Purity/Analytical Methods: >99.0%
171102-29-7 / N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine
Basic Information
CAS
171102-29-7
Multi CAS
No
Molecular Formula
C12H13N3O2
Molecular Weight
231.250000
Exact Mass
231.100777
SMILES
CC1=C(C=CC2=C1OCCO2)NC3=NC=CN3
InChI
InChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15)
InChIKey
NDFYRGCPDAFQDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.04
TPSA
59.17
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
2
Consensus LogP
2.07
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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