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CAS 258818-34-7 Larazotide molecular structure lightbox
CAS RN: 258818-34-7

Larazotide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260627 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS258818-34-7
  • Purity/Analytical Methods: >99.0%
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258818-34-7 / 2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

Standard CAS: 258818-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
258818-34-7
Multi CAS
No
Molecular Formula
C32H55N9O10
Molecular Weight
725.800000
Exact Mass
725.407189
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN
InChI
InChI=1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1
InChIKey
ORFLZNAGUTZRLQ-ZMBVWFSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.72
Rotatable bonds
21
H-bond acceptors
10
H-bond donors
9
Molar refractivity
182.73
TPSA
301.32

LogP / Solubility

WLOGP
-3.18
MLOGP
-2.74
XLogP3
-3.6
Consensus LogP
-3.17
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
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)
-9.41

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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