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CAS 736992-21-5 Elamipretide molecular structure lightbox
CAS RN: 736992-21-5

Elamipretide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260331 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS736992-21-5
  • Purity/Analytical Methods: >99.0%
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736992-21-5 / (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide

Standard CAS: 736992-21-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
736992-21-5
Multi CAS
Yes
Molecular Formula
C32H49N9O5
Molecular Weight
639.800000
Exact Mass
639.385666
InChI
InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/t24-,25+,26+,27+/m1/s1
InChIKey
SFVLTCAESLKEHH-WKAQUBQDSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
19
H-bond acceptors
8
H-bond donors
9
Molar refractivity
177.21
TPSA
267.06

LogP / Solubility

WLOGP
-0.76
MLOGP
-0.61
Consensus LogP
-0.46
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

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)
-7.16

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
6

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