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CAS 74713-15-8 Secoxyloganin methyl ester molecular structure lightbox
CAS RN: 74713-15-8

Secoxyloganin methyl ester

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Batchno.20260228 5mg Out of stock Inquiry
  • Product code: starshine_CAS74713-15-8
  • Purity/Analytical Methods: >99.0%
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74713-15-8 / methyl 3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Standard CAS: 74713-15-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74713-15-8
Multi CAS
Yes
Molecular Formula
C18H26O11
Molecular Weight
418.400000
Exact Mass
418.147512
InChI
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1
InChIKey
MPCHHOVJEMEKKG-VPNMNMBESA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
4
Molar refractivity
93.63
TPSA
161.21

LogP / Solubility

WLOGP
-1.8
MLOGP
-1.56
XLogP3
-1.2
Consensus LogP
-1.52
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
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)
-6.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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