CAS RN: 3401-37-4
Z-CYS(BZL)-ONP
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.20250113 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS3401-37-4
- Purity/Analytical Methods: >99.0%
3401-37-4 / (4-nitrophenyl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
Basic Information
CAS
3401-37-4
Multi CAS
Yes
Molecular Formula
C24H22N2O6S
Molecular Weight
466.500000
Exact Mass
466.119858
InChI
InChI=1S/C24H22N2O6S/c27-23(32-21-13-11-20(12-14-21)26(29)30)22(17-33-16-19-9-5-2-6-10-19)25-24(28)31-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,25,28)
InChIKey
LQPKVCBYFUURJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
1
Molar refractivity
124.89
TPSA
107.77
LogP / Solubility
WLOGP
4.73
MLOGP
4.19
XLogP3
4.9
Consensus LogP
4.61
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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