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CAS 92950-42-0 10-Deacetyl-13-oxobaccatin III molecular structure lightbox
CAS RN: 92950-42-0

10-Deacetyl-13-oxobaccatin III

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Batchno.20260528 5mg Out of stock Inquiry
  • Product code: starshine_CAS92950-42-0
  • Purity/Analytical Methods: >99.0%
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92950-42-0 / (4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate

Standard CAS: 92950-42-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
92950-42-0
Multi CAS
Yes
Molecular Formula
C29H34O10
Molecular Weight
542.600000
Exact Mass
542.215197
InChI
InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,18-19,21-22,24,32-33,36H,11-13H2,1-5H3/t18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
InChIKey
WMZBAMYUOYXRSF-RIFKXWPOSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
3
Molar refractivity
134.17
TPSA
156.66

LogP / Solubility

WLOGP
1.29
MLOGP
1.18
XLogP3
1
Consensus LogP
1.16
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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)
-5.11

Drug-likeness / Medicinal Chemistry

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

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