CAS RN: 195883-06-8
Omtriptolide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260217 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS195883-06-8
- Purity/Analytical Methods: >99.0%
195883-06-8 / 4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
Basic Information
CAS
195883-06-8
Multi CAS
No
Molecular Formula
C24H28O9
Molecular Weight
460.500000
Exact Mass
460.173332
SMILES
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2OC(=O)CCC(=O)O)O7)COC6=O)C
InChI
InChI=1S/C24H28O9/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26)/t13-,14-,17-,18-,20+,21-,22-,23+,24+/m0/s1
InChIKey
HROMYAWHLUOUPY-AHCCQAQQSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.79
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
107.83
TPSA
127.49
LogP / Solubility
WLOGP
1.52
MLOGP
1.37
XLogP3
0.2
Consensus LogP
1.03
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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
No
Log Kp (skin permeation)
-4.45
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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