CAS RN: 137494-04-3
Regiolone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250314 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS137494-04-3
- Purity/Analytical Methods: >99.0%
137494-04-3 / (4R)-4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
Basic Information
CAS
137494-04-3
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
C1CC(=O)C2=C([C@@H]1O)C=CC=C2O
InChI
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m1/s1
InChIKey
ZXYYTDCENDYKBR-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.63
TPSA
57.53
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
1.1
Consensus LogP
1.24
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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