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CAS 120876-23-5 Protirelin acetate molecular structure lightbox
CAS RN: 120876-23-5

Protirelin acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS120876-23-5
  • Purity/Analytical Methods: >99.0%
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120876-23-5 / acetic acid;bis(N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide)

GLXC-10575

Standard CAS: 120876-23-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120876-23-5
Multi CAS
Yes
Molecular Formula
C38H56N12O14
Molecular Weight
904.900000
Exact Mass
904.403895
SMILES
CC(=O)O.CC(=O)O.CC(=O)O.C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N.C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
InChI
InChI=1S/2C16H22N6O4.3C2H4O2/c2*17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10;3*1-2(3)4/h2*7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25);3*1H3,(H,3,4)
InChIKey
FCUSEANSBYKTPA-UHFFFAOYSA-N
Synonyms
GLXC-10575

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
12
H-bond acceptors
13
H-bond donors
11
Molar refractivity
218.56
TPSA
412.46

LogP / Solubility

WLOGP
-3.34
MLOGP
-2.86
XLogP3
-3.34
Consensus LogP
-3.18
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
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)
-10.61

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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