CAS RN: 35988-27-3

KUTKOSIDE

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Batchno.20250203 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS35988-27-3
  • Purity/Analytical Methods: >99.0%
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35988-27-3 / [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Standard CAS: 35988-27-3 Multi CAS: Yes

Basic Information

CAS
35988-27-3
Multi CAS
Yes
Molecular Formula
C23H28O13
Molecular Weight
512.500000
Exact Mass
512.152991
InChI
InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)25)20(30)33-8-23-14-10(15(26)19(23)36-23)4-5-32-21(14)35-22-18(29)17(28)16(27)13(7-24)34-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3
InChIKey
JANLDILJJLTVDB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
6
Molar refractivity
114.4
TPSA
197.13

LogP / Solubility

WLOGP
-2.01
MLOGP
-1.73
XLogP3
-1.4
Consensus LogP
-1.71
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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)
-7.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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