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CAS 1303438-52-9 Cathayanon I molecular structure lightbox
CAS RN: 1303438-52-9

Cathayanon I

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1303438-52-9
  • Purity/Analytical Methods: >99.0%
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1303438-52-9 / (2R,3R)-2-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

Standard CAS: 1303438-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1303438-52-9
Multi CAS
No
Molecular Formula
C25H28O7
Molecular Weight
440.500000
Exact Mass
440.183503
SMILES
CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)C
InChI
InChI=1S/C25H28O7/c1-12(2)5-7-14-9-17(22(29)16(21(14)28)8-6-13(3)4)25-24(31)23(30)20-18(27)10-15(26)11-19(20)32-25/h5-6,9-11,24-29,31H,7-8H2,1-4H3
InChIKey
VESRPTMNCMGDBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
5
Molar refractivity
119.52
TPSA
127.45

LogP / Solubility

WLOGP
4.2
MLOGP
3.73
XLogP3
5.3
Consensus LogP
4.41
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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