CAS RN: 82189-04-6
mycotrienin II
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250429 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS82189-04-6
- Purity/Analytical Methods: >99.0%
82189-04-6 / [(5R,13S,14R,15R)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
Basic Information
CAS
82189-04-6
Multi CAS
Yes
Molecular Formula
C36H50N2O8
Molecular Weight
638.800000
Exact Mass
638.356717
InChI
InChI=1S/C36H50N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,39,41-42H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/t24-,25+,29-,31-,33-/m0/s1
InChIKey
VVJDHJZQBGWPEQ-HIARRLOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
177.16
TPSA
154.42
LogP / Solubility
WLOGP
5.39
MLOGP
4.79
XLogP3
5.5
Consensus LogP
5.23
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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