CAS RN: 2676867-58-4
s-Indacene, 1,2,3,5,6,7-hexahydro-2-methyl-4-nitro-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260424 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2676867-58-4
- Purity/Analytical Methods: >99.0%
2676867-58-4 / 2-methyl-4-nitro-1,2,3,5,6,7-hexahydro-s-indacene
Basic Information
CAS
2676867-58-4
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
CC1CC2=C(C1)C(=C3CCCC3=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H15NO2/c1-8-5-10-7-9-3-2-4-11(9)13(14(15)16)12(10)6-8/h7-8H,2-6H2,1H3
InChIKey
MAODTMDZZYRTLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.69
TPSA
43.14
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
3.7
Consensus LogP
3
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
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
2
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