CAS RN: 1220891-22-4
3,4-Dihydro-3,4-dihydroxynaphthalen-1(2H)-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260526 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1220891-22-4
- Purity/Analytical Methods: >99.0%
1220891-22-4 / (3S,4S)-3,4-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
Basic Information
CAS
1220891-22-4
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
C1[C@@H]([C@H](C2=CC=CC=C2C1=O)O)O
InChI
InChI=1S/C10H10O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4,9-10,12-13H,5H2/t9-,10-/m0/s1
InChIKey
NOCQQUBFJURTDN-UWVGGRQHSA-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
46.36
TPSA
57.53
LogP / Solubility
WLOGP
0.67
MLOGP
0.58
XLogP3
-0.1
Consensus LogP
0.38
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
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)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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