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CAS 1257517-67-1 AMikacin (hydrate) molecular structure lightbox
CAS RN: 1257517-67-1

AMikacin (hydrate)

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  • Product code: starshine_CAS1257517-67-1
  • Purity/Analytical Methods: >99.0%
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1257517-67-1 / (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;hydrate

Standard CAS: 1257517-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1257517-67-1
Multi CAS
No
Molecular Formula
C22H45N5O14
Molecular Weight
603.600000
Exact Mass
603.296301
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.O
InChI
InChI=1S/C22H43N5O13.H2O/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);1H2/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;/m0./s1
InChIKey
DTSOZYYWEZJFSS-XTHCGPPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.95
Rotatable bonds
10
H-bond acceptors
17
H-bond donors
13
Molar refractivity
135.04
TPSA
363.44

LogP / Solubility

WLOGP
-9.25
MLOGP
-8.09
XLogP3
-9.25
Consensus LogP
-8.86
Log S (ESOL)
2.9
Class (ESOL)
Highly soluble
Log S (Ali)
2.17
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.89
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)
-12.97

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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