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CAS 126005-94-5 28-deoxonimbolide molecular structure lightbox
CAS RN: 126005-94-5

28-deoxonimbolide

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  • Product code: starshine_CAS126005-94-5
  • Purity/Analytical Methods: >99.0%
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126005-94-5 / methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

Standard CAS: 126005-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126005-94-5
Multi CAS
No
Molecular Formula
C27H32O6
Molecular Weight
452.500000
Exact Mass
452.219889
SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC[C@@]6(C=CC5=O)C)C)CC(=O)OC)C
InChI
InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1
InChIKey
CWGBIWRWBCYASK-LMHNVORZSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
5
Fraction Csp3
0.63
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
119.25
TPSA
74.97

LogP / Solubility

WLOGP
4.22
MLOGP
3.74
XLogP3
2.4
Consensus LogP
3.45
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49

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
8.5

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