![CAS 1360771-89-6 ((3aR,8aS)-8,8a-Dihydro-3aH-indeno[1,2-d]oxazol-2-yl)((3aS,8aR)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl)methane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1360771-89-6.png)
CAS RN: 1360771-89-6
((3aR,8aS)-8,8a-Dihydro-3aH-indeno[1,2-d]oxazol-2-yl)((3aS,8aR)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl)methane
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: LINR900637
1360771-89-6 / (3aS,8bR)-2-[[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]methyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
Basic Information
CAS
1360771-89-6
Multi CAS
No
Molecular Formula
C21H18N2O2
Molecular Weight
330.400000
Exact Mass
330.136828
SMILES
C1[C@@H]2[C@H](C3=CC=CC=C31)N=C(O2)CC4=N[C@H]5[C@@H](O4)CC6=CC=CC=C56
InChI
InChI=1S/C21H18N2O2/c1-3-7-14-12(5-1)9-16-20(14)22-18(24-16)11-19-23-21-15-8-4-2-6-13(15)10-17(21)25-19/h1-8,16-17,20-21H,9-11H2/t16-,17+,20+,21-
InChIKey
BDHSVQLSNIGJNC-BTYSMDAFSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
95.01
TPSA
43.18
LogP / Solubility
WLOGP
3.57
MLOGP
3.15
XLogP3
3.1
Consensus LogP
3.27
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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