CAS RN: 80714-61-0
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260104 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS80714-61-0
- Purity/Analytical Methods: >99.0%
80714-61-0 / (2S)-1-[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
80714-61-0
Multi CAS
Yes
Molecular Formula
C37H51N9O10S
Molecular Weight
813.900000
Exact Mass
813.347960
InChI
InChI=1S/C37H51N9O10S/c1-57-16-13-24(38)32(50)42-25(11-12-31(48)49)33(51)43-26(18-23-19-39-21-41-23)34(52)44-27(17-22-7-3-2-4-8-22)36(54)46-15-5-9-28(46)35(53)40-20-30(47)45-14-6-10-29(45)37(55)56/h2-4,7-8,19,21,24-29H,5-6,9-18,20,38H2,1H3,(H,39,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,48,49)(H,55,56)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
AFEHBIGDWIGTEH-AQRCPPRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
11
Fraction Csp3
0.54
Rotatable bonds
21
H-bond acceptors
11
H-bond donors
8
Molar refractivity
206.19
TPSA
286.32
LogP / Solubility
WLOGP
-1.22
MLOGP
-1
XLogP3
-2.8
Consensus LogP
-1.67
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.55
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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