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CAS 86408-36-8 POLYMYXIN B NONAPEPTIDE HYDROCHLORIDE molecular structure lightbox
CAS RN: 86408-36-8

POLYMYXIN B NONAPEPTIDE HYDROCHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260301 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS86408-36-8
  • Purity/Analytical Methods: >99.0%
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86408-36-8 / (2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide

Standard CAS: 86408-36-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86408-36-8
Multi CAS
Yes
Molecular Formula
C43H74N14O11
Molecular Weight
963.100000
Exact Mass
962.566149
InChI
InChI=1S/C43H74N14O11/c1-22(2)20-31-40(65)52-26(10-15-44)35(60)51-29(13-18-47)39(64)57-34(24(4)59)43(68)49-19-14-30(53-36(61)28(12-17-46)54-42(67)33(48)23(3)58)38(63)50-27(11-16-45)37(62)56-32(41(66)55-31)21-25-8-6-5-7-9-25/h5-9,22-24,26-34,58-59H,10-21,44-48H2,1-4H3,(H,49,68)(H,50,63)(H,51,60)(H,52,65)(H,53,61)(H,54,67)(H,55,66)(H,56,62)(H,57,64)/t23-,24-,26+,27+,28+,29+,30+,31+,32-,33+,34+/m1/s1
InChIKey
PYHYGIPVYYRJHU-QWDNBKTCSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
18
H-bond acceptors
16
H-bond donors
16
Molar refractivity
248.7
TPSA
432.46

LogP / Solubility

WLOGP
-6.84
MLOGP
-5.93
XLogP3
-4.8
Consensus LogP
-5.86
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-13.45

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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