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CAS 4026-95-3 Desacetylcinobufagin molecular structure lightbox
CAS RN: 4026-95-3

Desacetylcinobufagin

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Batchno.20260627 10mg Out of stock Inquiry
  • Product code: starshine_CAS4026-95-3
  • Purity/Analytical Methods: >99.0%
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4026-95-3 / 5-[(2S,4R,5R,6R,7R,11S,14S,16R)-5,14-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

Standard CAS: 4026-95-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4026-95-3
Multi CAS
Yes
Molecular Formula
C24H32O5
Molecular Weight
400.500000
Exact Mass
400.224974
InChI
InChI=1S/C24H32O5/c1-22-9-7-15(25)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(26)28-12-13)20(27)21-24(17,23)29-21/h3,6,12,14-17,19-21,25,27H,4-5,7-11H2,1-2H3/t14-,15+,16?,17?,19+,20-,21-,22+,23-,24-/m1/s1
InChIKey
IXZHDDUFQVXHIL-MBMNNJAJSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
106.34
TPSA
83.2

LogP / Solubility

WLOGP
3.23
MLOGP
2.87
XLogP3
2.8
Consensus LogP
2.97
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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