CAS RN: 2828433-21-0
Spinorphin trifluoroacetate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260610 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2828433-21-0
- Purity/Analytical Methods: >99.0%
2828433-21-0 / (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid;2,2,2-trifluoroacetic acid
Basic Information
CAS
2828433-21-0
Multi CAS
No
Molecular Formula
C47F3H65N8O12
Molecular Weight
991.100000
Exact Mass
990.467404
InChI
InChI=1S/C45H64N8O10.C2HF3O2/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32;3-2(4,5)1(6)7/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63);(H,6,7)/t26-,31+,33+,34+,35+,36+,37+,38+;/m1./s1
InChIKey
HGVNOCZYJWQUER-ZWRVRYFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
15
Fraction Csp3
0.53
Rotatable bonds
21
H-bond acceptors
11
H-bond donors
11
Molar refractivity
248.32
TPSA
322.68
LogP / Solubility
WLOGP
1.86
MLOGP
1.73
XLogP3
1.86
Consensus LogP
1.82
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.16
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.45
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5
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