CAS RN: 334994-34-2
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250426 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS334994-34-2
- Purity/Analytical Methods: >99.0%
334994-34-2 / (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Basic Information
CAS
334994-34-2
Multi CAS
Yes
Molecular Formula
C41H58N8O7
Molecular Weight
774.900000
Exact Mass
774.442846
InChI
InChI=1S/C41H58N8O7/c1-4-5-12-32(42)37(51)47-33(20-28-14-16-31(50)17-15-28)38(52)46-30(19-26(2)3)24-44-34(22-29-23-43-25-45-29)40(54)49-18-9-13-36(49)39(53)48-35(41(55)56)21-27-10-7-6-8-11-27/h6-8,10-11,14-17,23,25-26,30,32-36,44,50H,4-5,9,12-13,18-22,24,42H2,1-3H3,(H,43,45)(H,46,52)(H,47,51)(H,48,53)(H,55,56)/t30-,32-,33?,34-,35-,36-/m0/s1
InChIKey
LOHDEFSMLITXTG-RZAPKHMUSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
17
Fraction Csp3
0.51
Rotatable bonds
22
H-bond acceptors
9
H-bond donors
8
Molar refractivity
211.16
TPSA
231.87
LogP / Solubility
WLOGP
2.2
MLOGP
2
XLogP3
1.6
Consensus LogP
1.93
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.89
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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