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CAS 168110-44-9 Micafungin FR-179642 impurity (acid) molecular structure lightbox
CAS RN: 168110-44-9

Micafungin FR-179642 impurity (acid)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260305 10mg / 50mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: LINM888201
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168110-44-9 / [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-18-amino-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate

Standard CAS: 168110-44-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168110-44-9
Multi CAS
No
Molecular Formula
C35H52N8O20S
Molecular Weight
936.900000
Exact Mass
936.301857
SMILES
C[C@H]1CN2[C@@H]([C@H]1O)C(=O)N[C@@H]([C@@H](C[C@@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C2=O)[C@@H](CC(=O)N)O)[C@@H]([C@H](C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)O)[C@@H](C)O)N)O)O
InChI
InChI=1S/C35H52N8O20S/c1-11-9-43-25(26(11)50)33(57)41-31(55)19(48)7-15(36)29(53)38-22(12(2)44)34(58)42-10-14(45)6-16(42)30(54)40-24(32(56)39-23(35(43)59)18(47)8-21(37)49)28(52)27(51)13-3-4-17(46)20(5-13)63-64(60,61)62/h3-5,11-12,14-16,18-19,22-28,31,44-48,50-52,55H,6-10,36H2,1-2H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)(H,60,61,62)/t11-,12+,14+,15-,16-,18+,19+,22-,23-,24-,25-,26-,27-,28-,31+/m0/s1
InChIKey
QCYMOOBOFFUBHZ-CPYYHODSSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
9
H-bond acceptors
20
H-bond donors
16
Molar refractivity
208.09
TPSA
471.8

LogP / Solubility

WLOGP
-9.26
MLOGP
-8.06
XLogP3
-9.3
Consensus LogP
-8.87
Log S (ESOL)
0.71
Class (ESOL)
Highly soluble
Log S (Ali)
-0.55
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.86
Class (SILICOS-IT)
Highly 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)
-15.01

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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