CAS RN: 83209-65-8
HC TOXIN
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260323 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS83209-65-8
- Purity/Analytical Methods: >99.0%
83209-65-8 / 6,9-dimethyl-3-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Basic Information
CAS
83209-65-8
Multi CAS
Yes
Molecular Formula
C21H32N4O6
Molecular Weight
436.500000
Exact Mass
436.232185
InChI
InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17-/m0/s1
InChIKey
GNYCTMYOHGBSBI-SVZOTFJBSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.76
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
109.71
TPSA
137.21
LogP / Solubility
WLOGP
-0.6
MLOGP
-0.5
XLogP3
-0.1
Consensus LogP
-0.4
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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