CAS RN: 1622863-21-1
Neoseptin 3
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251013 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1622863-21-1
- Purity/Analytical Methods: >99.0%
1622863-21-1 / tert-butyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
Basic Information
CAS
1622863-21-1
Multi CAS
No
Molecular Formula
C29H34N2O4
Molecular Weight
474.600000
Exact Mass
474.251858
SMILES
CC(C)(C)OC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)C2=CC(=C(C=C2)N)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m0/s1
InChIKey
OACODUCFPHHCIH-SANMLTNESA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
138.23
TPSA
101.65
LogP / Solubility
WLOGP
4.83
MLOGP
4.29
XLogP3
5.6
Consensus LogP
4.91
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.84
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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