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CAS 83725-19-3 Ilexside I molecular structure lightbox
CAS RN: 83725-19-3

Ilexside I

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251111 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS83725-19-3
  • Purity/Analytical Methods: >99.0%
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83725-19-3 / 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 83725-19-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83725-19-3
Multi CAS
Yes
Molecular Formula
C41H66O13
Molecular Weight
767.000000
Exact Mass
766.450342
InChI
InChI=1S/C41H66O13/c1-20-10-15-41(35(48)49)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-34-31(27(44)22(43)19-51-34)54-33-30(47)29(46)28(45)23(18-42)52-33/h8,20,22-34,42-47,50H,9-19H2,1-7H3,(H,48,49)/t20-,22+,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,37+,38-,39-,40-,41+/m1/s1
InChIKey
WBDDWIKJZNNKBQ-MLHVESHNSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.93
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
8
Molar refractivity
193.33
TPSA
215.83

LogP / Solubility

WLOGP
2.49
MLOGP
2.26
XLogP3
2.8
Consensus LogP
2.52
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

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)
-5.63

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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