CAS RN: 917-13-5
ENNIATIN B
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250107 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS917-13-5
- Purity/Analytical Methods: >99.0%
917-13-5 / 4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Basic Information
CAS
917-13-5
Multi CAS
Yes
Molecular Formula
C33H57N3O9
Molecular Weight
639.800000
Exact Mass
639.409480
InChI
InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3
InChIKey
MIZMDSVSLSIMSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Fraction Csp3
0.82
Rotatable bonds
6
H-bond acceptors
9
Molar refractivity
168.34
TPSA
139.83
LogP / Solubility
WLOGP
3.15
MLOGP
2.83
XLogP3
6.5
Consensus LogP
4.16
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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