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CAS 233759-30-3 Methoxyimbricatin molecular structure lightbox
CAS RN: 233759-30-3

Methoxyimbricatin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS233759-30-3
  • Purity/Analytical Methods: >99.0%
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233759-30-3 / 3,5-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-6,13-diol

Standard CAS: 233759-30-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
233759-30-3
Multi CAS
No
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
SMILES
COC1C2=C3C(=CC(=C2OC)O)CCC4=C3C(=CC(=C4)O)O1
InChI
InChI=1S/C17H16O5/c1-20-16-11(19)6-9-4-3-8-5-10(18)7-12-13(8)14(9)15(16)17(21-2)22-12/h5-7,17-19H,3-4H2,1-2H3
InChIKey
OOOMQLIOZVCAIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
79.55
TPSA
68.15

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
2.6
Consensus LogP
2.69
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
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
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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