CAS RN: 74639-40-0
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Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251113 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS74639-40-0
- Purity/Analytical Methods: >99.0%
74639-40-0 / [4-[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]ethyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate
Basic Information
CAS
74639-40-0
Multi CAS
Yes
Molecular Formula
C21H30N2O8S
Molecular Weight
470.500000
Exact Mass
470.172287
InChI
InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKey
ZLVMAMIPILWYHQ-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
2
Molar refractivity
119.06
TPSA
129.26
LogP / Solubility
WLOGP
2.67
MLOGP
2.39
XLogP3
2.9
Consensus LogP
2.65
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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- CAS RN: 74649-80-2
- Product Code: starshine_CAS74649-80-2
- Purity/Analytical method: >99.0%
