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CAS 118506-26-6 MYELIN BASIC PROTEIN (87-99) (HUMAN, BOVINE, RAT) molecular structure lightbox
CAS RN: 118506-26-6

MYELIN BASIC PROTEIN (87-99) (HUMAN, BOVINE, RAT)

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Batchno.20260405 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS118506-26-6
  • Purity/Analytical Methods: >99.0%
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118506-26-6 / (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

Myelin Basic Protein(87-99) | Myelin Basic Protein (87-99) (human, bovine, rat) | MFCD00237186

Standard CAS: 118506-26-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118506-26-6
Multi CAS
Yes
Molecular Formula
C74H114N20O17
Molecular Weight
1555.800000
Exact Mass
1554.867082
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C74H114N20O17/c1-9-41(6)58(70(107)89-57(40(4)5)69(106)92-60(43(8)96)71(108)93-31-19-27-53(93)67(104)84-48(26-18-30-81-74(78)79)62(99)91-59(42(7)95)72(109)94-32-20-28-54(94)73(110)111)90-66(103)52(36-55(76)97)87-61(98)47(25-16-17-29-75)83-63(100)49(33-44-21-12-10-13-22-44)85-64(101)50(34-45-23-14-11-15-24-45)86-65(102)51(35-46-37-80-38-82-46)88-68(105)56(77)39(2)3/h10-15,21-24,37-43,47-54,56-60,95-96H,9,16-20,25-36,75,77H2,1-8H3,(H2,76,97)(H,80,82)(H,83,100)(H,84,104)(H,85,101)(H,86,102)(H,87,98)(H,88,105)(H,89,107)(H,90,103)(H,91,99)(H,92,106)(H,110,111)(H4,78,79,81)/t41-,42+,43+,47-,48-,49-,50-,51-,52-,53-,54-,56-,57-,58-,59-,60-/m0/s1
InChIKey
XSSZRUKIAIQNAZ-SAKFXWCOSA-N
Synonyms
Myelin Basic Protein(87-99) Myelin Basic Protein (87-99) (human, bovine, rat) MFCD00237186 H-VHFFKNIVTPRTP-OH H-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro-OH

Computed Properties

Structural Parameters

Heavy atom count
111
Aromatic heavy atom count
17
Fraction Csp3
0.59
Rotatable bonds
45
H-bond acceptors
20
H-bond donors
19
Molar refractivity
406.09
TPSA
597.59

LogP / Solubility

WLOGP
-4.14
MLOGP
-3.48
XLogP3
-3.4
Consensus LogP
-3.67
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.73
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)
-15.15

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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