CAS RN: 196502-46-2
Z-ILE-TRP-OH
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260629 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS196502-46-2
- Purity/Analytical Methods: >99.0%
196502-46-2 / (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
Basic Information
CAS
196502-46-2
Multi CAS
No
Molecular Formula
C25H29N3O5
Molecular Weight
451.500000
Exact Mass
451.210721
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C25H29N3O5/c1-3-16(2)22(28-25(32)33-15-17-9-5-4-6-10-17)23(29)27-21(24(30)31)13-18-14-26-20-12-8-7-11-19(18)20/h4-12,14,16,21-22,26H,3,13,15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t16-,21-,22-/m0/s1
InChIKey
FJBYWNDMORMCCH-SSKFGXFMSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
4
Molar refractivity
124.57
TPSA
120.52
LogP / Solubility
WLOGP
3.62
MLOGP
3.22
XLogP3
3.8
Consensus LogP
3.55
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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