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CAS 20697-20-5 METHYSTICIN molecular structure lightbox
CAS RN: 20697-20-5

METHYSTICIN

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260514 5mg / 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS20697-20-5
  • Purity/Analytical Methods: >99.0%
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20697-20-5 / 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one

Standard CAS: 20697-20-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
20697-20-5
Multi CAS
No
Molecular Formula
C15H14O5
Molecular Weight
274.270000
Exact Mass
274.084124
SMILES
COC1=CC(=O)OC(C1)/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+
InChIKey
GTEXBOVBADJOQH-DUXPYHPUSA-N

Physical Properties

Appearance
Oil cells often contain a greenish-yellow resin
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
71.19
TPSA
53.99

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly 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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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