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CAS 263368-91-8 “4-(trans)-Acetyl-3,6,8-trihydroxy-3-Methyldihydronaphthalenone” molecular structure lightbox
CAS RN: 263368-91-8

“4-(trans)-Acetyl-3,6,8-trihydroxy-3-Methyldihydronaphthalenone”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260506 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS263368-91-8
  • Purity/Analytical Methods: >99.0%
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263368-91-8 / (3R,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-2,4-dihydronaphthalen-1-one

Standard CAS: 263368-91-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
263368-91-8
Multi CAS
No
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
SMILES
CC(=O)[C@@H]1C2=C(C(=O)C[C@@]1(C)O)C(=CC(=C2)O)O
InChI
InChI=1S/C13H14O5/c1-6(14)12-8-3-7(15)4-9(16)11(8)10(17)5-13(12,2)18/h3-4,12,15-16,18H,5H2,1-2H3/t12-,13-/m1/s1
InChIKey
QDNOAZOXGLUUEB-CHWSQXEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
62.76
TPSA
94.83

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
1
Consensus LogP
1.03
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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