CAS RN: 2676863-21-9
s-Indacen-1-ol, 1,2,3,5,6,7-hexahydro-8-nitro-1-(trifluoromethyl)-
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.20260321 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2676863-21-9
- Purity/Analytical Methods: >99.0%
2676863-21-9 / 8-nitro-1-(trifluoromethyl)-3,5,6,7-tetrahydro-2H-s-indacen-1-ol
Basic Information
CAS
2676863-21-9
Multi CAS
No
Molecular Formula
C13F3H12NO3
Molecular Weight
287.230000
Exact Mass
287.076928
InChI
InChI=1S/C13H12F3NO3/c14-13(15,16)12(18)5-4-8-6-7-2-1-3-9(7)11(10(8)12)17(19)20/h6,18H,1-5H2
InChIKey
NCRMYZDDBXZMTC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.39
TPSA
63.37
LogP / Solubility
WLOGP
2.78
MLOGP
2.46
XLogP3
3.1
Consensus LogP
2.78
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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