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CAS 183551-83-9 Myrrhone molecular structure lightbox
CAS RN: 183551-83-9

Myrrhone

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Batchno.20251227 5mg Out of stock Inquiry
  • Product code: starshine_CAS183551-83-9
  • Purity/Analytical Methods: >99.0%
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183551-83-9 / (8R)-1,5,8-trimethyl-8,9-dihydro-7H-benzo[e][1]benzofuran-6-one

Standard CAS: 183551-83-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183551-83-9
Multi CAS
No
Molecular Formula
C15H16O2
Molecular Weight
228.290000
Exact Mass
228.115030
SMILES
C[C@@H]1CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1
InChI
InChI=1S/C15H16O2/c1-8-4-11-14(12(16)5-8)9(2)6-13-15(11)10(3)7-17-13/h6-8H,4-5H2,1-3H3/t8-/m1/s1
InChIKey
SHEOKDCVBGTHJG-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.4
H-bond acceptors
2
Molar refractivity
67.5
TPSA
30.21

LogP / Solubility

WLOGP
3.81
MLOGP
3.36
XLogP3
3.6
Consensus LogP
3.59
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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