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CAS 100414-80-0 dan shen spiroketal lactone molecular structure lightbox
CAS RN: 100414-80-0

dan shen spiroketal lactone

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Batchno.20251120 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100414-80-0
  • Purity/Analytical Methods: >99.0%
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100414-80-0 / (4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one

Dan shen spiroketal lactone | DS-Skl | Dan-shen spiroketallactone

Standard CAS: 100414-80-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100414-80-0
Multi CAS
Yes
Molecular Formula
C17H16O3
Molecular Weight
268.310000
Exact Mass
268.109944
SMILES
C[C@@H]1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1
InChI
InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17?/m1/s1
InChIKey
DNLNYCCHXAULQA-YQDUUYOCSA-N
Synonyms
Dan shen spiroketal lactone DS-Skl Dan-shen spiroketallactone RefChem:130860 (4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.35
H-bond acceptors
3
Molar refractivity
75.51
TPSA
35.53

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.7
Consensus LogP
3.45
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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