CAS RN: 871982-52-4
ROQUEFORTINE E
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.20250809 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS871982-52-4
- Purity/Analytical Methods: >99.0%
871982-52-4 / (1S,4E,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Basic Information
CAS
871982-52-4
Multi CAS
Yes
Molecular Formula
C27H31N5O2
Molecular Weight
457.600000
Exact Mass
457.247775
InChI
InChI=1S/C27H31N5O2/c1-7-25(3,4)21-18(28-15-29-21)13-19-23(34)32-20(22(33)30-19)14-27(26(5,6)8-2)16-11-9-10-12-17(16)31-24(27)32/h7-13,15,20,24,31H,1-2,14H2,3-6H3,(H,28,29)(H,30,33)/b19-13+/t20-,24-,27+/m0/s1
InChIKey
YOEIOWQHMDDCDD-HJILTBFVSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
11
Fraction Csp3
0.37
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
132.69
TPSA
90.12
LogP / Solubility
WLOGP
3.85
MLOGP
3.42
XLogP3
5
Consensus LogP
4.09
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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