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CAS 26934-87-2 HT-2 TOXIN molecular structure lightbox
CAS RN: 26934-87-2

HT-2 TOXIN

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Batchno.20251005 1mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS26934-87-2
  • Purity/Analytical Methods: >99.0%
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26934-87-2 / [(1R,2S,4R,7S,9S,10R,11S,12R)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

Standard CAS: 26934-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26934-87-2
Multi CAS
No
Molecular Formula
C22H32O8
Molecular Weight
424.500000
Exact Mass
424.209718
SMILES
CC1=C[C@H]2[C@@](C[C@H]1OC(=O)CC(C)C)([C@@]3([C@@H]([C@H]([C@@H]([C@]34CO4)O2)O)O)C)COC(=O)C
InChI
InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17-,18-,19+,20+,21+,22-/m1/s1
InChIKey
PNKLMTPXERFKEN-XKYIKQDASA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
104.24
TPSA
114.82

LogP / Solubility

WLOGP
1.12
MLOGP
1.01
XLogP3
0.4
Consensus LogP
0.84
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-4.51

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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