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CAS 61012-19-9 LECIRELIN molecular structure lightbox
CAS RN: 61012-19-9

LECIRELIN

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  • Product code: starshine_CAS61012-19-9
  • Purity/Analytical Methods: >99.0%
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61012-19-9 / N-[1-[[1-[[1-[[1-[[1-[[1-[[5-(diaminomethylideneamino)-1-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Standard CAS: 61012-19-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61012-19-9
Multi CAS
Yes
Molecular Formula
C59H84N16O12
Molecular Weight
1209.400000
Exact Mass
1208.645462
InChI
InChI=1S/C59H84N16O12/c1-7-63-55(85)46-15-11-23-75(46)57(87)40(14-10-22-64-58(60)61)68-50(80)41(24-32(2)3)72-56(86)48(59(4,5)6)74-53(83)42(25-33-16-18-36(77)19-17-33)69-54(84)45(30-76)73-51(81)43(26-34-28-65-38-13-9-8-12-37(34)38)70-52(82)44(27-35-29-62-31-66-35)71-49(79)39-20-21-47(78)67-39/h8-9,12-13,16-19,28-29,31-32,39-46,48,65,76-77H,7,10-11,14-15,20-27,30H2,1-6H3,(H,62,66)(H,63,85)(H,67,78)(H,68,80)(H,69,84)(H,70,82)(H,71,79)(H,72,86)(H,73,81)(H,74,83)(H4,60,61,64)/t39-,40-,41-,42-,43-,44-,45-,46-,48-/m0/s1
InChIKey
XJWIEWPGHRSZJM-MGZASHDBSA-N

Computed Properties

Structural Parameters

Heavy atom count
87
Aromatic heavy atom count
20
Fraction Csp3
0.53
Rotatable bonds
30
H-bond acceptors
14
H-bond donors
15
Molar refractivity
320.11
TPSA
431.54

LogP / Solubility

WLOGP
-1.44
MLOGP
-1.14
XLogP3
0.8
Consensus LogP
-0.59
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.93
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)
-11.12

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
10

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