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CAS 149415-62-3 Traxillaside molecular structure lightbox
CAS RN: 149415-62-3

Traxillaside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250429 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS149415-62-3
  • Purity/Analytical Methods: >99.0%
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149415-62-3 / (3R,4R)-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

Standard CAS: 149415-62-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149415-62-3
Multi CAS
No
Molecular Formula
C28H36O12
Molecular Weight
564.600000
Exact Mass
564.220677
SMILES
COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C28H36O12/c1-34-19-9-14(5-6-18(19)39-28-25(32)24(31)23(30)22(12-29)40-28)8-17-16(13-38-27(17)33)7-15-10-20(35-2)26(37-4)21(11-15)36-3/h5-6,9-11,16-17,22-25,28-32H,7-8,12-13H2,1-4H3/t16-,17+,22+,23+,24-,25+,28+/m0/s1
InChIKey
IPSLAOALYPCJBD-XMCPWRAQSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
11
H-bond acceptors
12
H-bond donors
4
Molar refractivity
138.83
TPSA
162.6

LogP / Solubility

WLOGP
0.47
MLOGP
0.46
XLogP3
1.8
Consensus LogP
0.91
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
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)
-5.83

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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