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CAS 28115-68-6 pluviatolide molecular structure lightbox
CAS RN: 28115-68-6

pluviatolide

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2 package records0 with current stock2 grade groups
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Batchno.20260123 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS28115-68-6
  • Purity/Analytical Methods: >99.0%
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28115-68-6 / (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Standard CAS: 28115-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28115-68-6
Multi CAS
No
Molecular Formula
C20H20O6
Molecular Weight
356.400000
Exact Mass
356.125988
SMILES
COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O
InChI
InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1
InChIKey
OCTZTNYFALPGHW-LSDHHAIUSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
92.57
TPSA
74.22

LogP / Solubility

WLOGP
2.7
MLOGP
2.4
XLogP3
3.5
Consensus LogP
2.87
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97

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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