CycPeptMPDB ID: 981

Peptide Information

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Source 2015_Bockus_1
Original Name in Source Literature Cyclosporine A
Permeability 1 -5.96  (RRCK)
Detection Limit of Permeability 1 N.D
Permeability 2 N.D
Detection Limit of Permeability 2 N.D
Molecular Weight 1202.63
Monomer Length 11
Molecule Shape Circle
EPSA N.D
Other Sources
CycPeptMPDB ID Source Permeability 1 Permeability 2
1 2006_Rezai_1 -6.60 (PAMPA) N.D
22 2011_White -5.96 (RRCK) N.D
932 2015_Ahlbach -5.01 (PAMPA) N.D
1822 2016_Hickey -6.20 (PAMPA) N.D
1862 2017_Price -5.25 (RRCK) N.D
2356 2018_Naylor -6.15 (PAMPA) -5.87 (RRCK)
7188 2021_Lee -5.71 (PAMPA) -5.58 (Caco2)
7353 2022_Lee -5.72 (PAMPA) N.D


Structural Information

Structure
WARNING
3D structure on the left is the minimum energy conformation obtained by the force field of molecular mechanics. This conformation likely does not reflect what is found in biological systems, and most peptides populate ensembles rather than a single conformation.


image_2Dstructure_981
Canonical SMILES C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
Sequence (HELM) PEPTIDE981
{[Abu].[Sar].[meL].V.[meL].A.[dA].[meL].[meL].[meV].[Me_Bmt(E)]}
$PEPTIDE981,PEPTIDE981,1:R1-11:R2$$$ image_HELM_981


Physicochemical Properties

LogP 3.27 (Calculated by RDKit)
Ring Count 1 (Calculated by RDKit)
Heavy Atom Count 85 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 12 (Calculated by RDKit)
Hydrogen Bond Donor Count 5 (Calculated by RDKit)
Topological Polar Surface Area 278.80 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 171.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 161.00 (Calculated by Dr. Richard A. Lewis)