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CAS 1233044-20-6 Cavaol E molecular structure lightbox
CAS RN: 1233044-20-6

Cavaol E

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250713 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1233044-20-6
  • Purity/Analytical Methods: >99.0%
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1233044-20-6 / methyl 2-[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxyacetate

Standard CAS: 1233044-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233044-20-6
Multi CAS
No
Molecular Formula
C25H36O9
Molecular Weight
480.500000
Exact Mass
480.235933
SMILES
CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(C(=O)OC)O)C
InChI
InChI=1S/C25H36O9/c1-13(2)6-8-15-10-17(19(27)24(31)32-5)11-16(9-7-14(3)4)23(15)34-25-22(30)21(29)20(28)18(12-26)33-25/h6-7,10-11,18-22,25-30H,8-9,12H2,1-5H3/t18-,19?,20-,21+,22-,25+/m1/s1
InChIKey
UXEOSFOEEYXCTQ-ONNYNNEASA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
5
Molar refractivity
124.08
TPSA
145.91

LogP / Solubility

WLOGP
1.09
MLOGP
0.99
XLogP3
2.9
Consensus LogP
1.66
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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