CAS RN: 1613617-05-2
SAHA chloroalkane T1
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.20260121 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1613617-05-2
- Purity/Analytical Methods: >99.0%
1613617-05-2 / 2-[2-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylcarbamoyloxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
Basic Information
CAS
1613617-05-2
Multi CAS
No
Molecular Formula
C33H55ClN4O11
Molecular Weight
719.300000
Exact Mass
718.355586
SMILES
C1=CC(=CC=C1CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)NC(=O)CCCCCCC(=O)NO
InChI
InChI=1S/C33H55ClN4O11/c34-15-7-3-4-8-17-44-19-20-45-18-16-35-32(41)48-25-23-46-21-22-47-24-26-49-33(42)36-27-28-11-13-29(14-12-28)37-30(39)9-5-1-2-6-10-31(40)38-43/h11-14,43H,1-10,15-27H2,(H,35,41)(H,36,42)(H,37,39)(H,38,40)
InChIKey
QJTGTGYXESVKJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
31
H-bond acceptors
11
H-bond donors
5
Molar refractivity
182.71
TPSA
192.01
LogP / Solubility
WLOGP
4.29
MLOGP
3.84
XLogP3
2.3
Consensus LogP
3.48
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.62
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)
-4.06
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
4
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