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CAS 147059-46-9 Rocaglaol molecular structure lightbox
CAS RN: 147059-46-9

Rocaglaol

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Batchno.20250731 1mg Out of stock Inquiry
  • Product code: starshine_CAS147059-46-9
  • Purity/Analytical Methods: >99.0%
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147059-46-9 / (1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

Standard CAS: 147059-46-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147059-46-9
Multi CAS
No
Molecular Formula
C26H26O6
Molecular Weight
434.500000
Exact Mass
434.172939
SMILES
COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5
InChI
InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1
InChIKey
RRVZOJQBRVGMMK-HCBGRYSISA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
118.55
TPSA
77.38

LogP / Solubility

WLOGP
3.74
MLOGP
3.32
XLogP3
3.2
Consensus LogP
3.42
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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