CAS RN: 88866-92-6
ADRENORPHIN
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260623 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS88866-92-6
- Purity/Analytical Methods: >99.0%
88866-92-6 / 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
Basic Information
CAS
88866-92-6
Multi CAS
Yes
Molecular Formula
C44H68N14O10S
Molecular Weight
985.200000
Exact Mass
984.496356
InChI
InChI=1S/C44H68N14O10S/c1-25(2)36(42(67)68)58-40(65)31(12-8-19-51-44(48)49)56-38(63)30(11-7-18-50-43(46)47)55-39(64)32(17-20-69-3)57-41(66)33(22-26-9-5-4-6-10-26)54-35(61)24-52-34(60)23-53-37(62)29(45)21-27-13-15-28(59)16-14-27/h4-6,9-10,13-16,25,29-33,36,59H,7-8,11-12,17-24,45H2,1-3H3,(H,52,60)(H,53,62)(H,54,61)(H,55,64)(H,56,63)(H,57,66)(H,58,65)(H,67,68)(H4,46,47,50)(H4,48,49,51)/t29-,30-,31-,32-,33-,36-/m0/s1
InChIKey
ZBRXWGQCHSFAHM-MWSMAVIUSA-N
Computed Properties
Structural Parameters
Heavy atom count
69
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
31
H-bond acceptors
13
H-bond donors
14
Molar refractivity
260.9
TPSA
416.05
LogP / Solubility
WLOGP
-3.24
MLOGP
-2.76
XLogP3
-3.5
Consensus LogP
-3.17
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.1
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)
-11.03
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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