CAS RN: 2071683-99-1
NLG802
Product Availability
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5 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250417 | 100mg | Out of stock | Inquiry | ||
| Batchno.20260318 | 250mg | Out of stock | Inquiry | ||
| Batchno.20251227 | 25mg | Out of stock | Inquiry | ||
| Batchno.20260611 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20260615 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2071683-99-1
- Purity/Analytical Methods: >99.0%
2071683-99-1 / ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride
Basic Information
CAS
2071683-99-1
Multi CAS
No
Molecular Formula
C20H30ClN3O3
Molecular Weight
395.900000
Exact Mass
395.197570
SMILES
CCOC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C)NC(=O)[C@H](CC(C)C)N.Cl
InChI
InChI=1S/C20H29N3O3.ClH/c1-5-26-20(25)17(22-19(24)16(21)10-13(2)3)11-14-12-23(4)18-9-7-6-8-15(14)18;/h6-9,12-13,16-17H,5,10-11,21H2,1-4H3,(H,22,24);1H/t16-,17+;/m0./s1
InChIKey
PXFDVONNVFXYEP-MCJVGQIASA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
109.87
TPSA
86.35
LogP / Solubility
WLOGP
2.56
MLOGP
2.28
XLogP3
2.56
Consensus LogP
2.47
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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