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CAS 108321-42-2 G418 Disulfate molecular structure lightbox
CAS RN: 108321-42-2

G418 Disulfate

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  • Product code: ICTG0349
  • Purity/Analytical Methods: >90.0%(HPLC)(N)
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108321-42-2 / (2S,3S,4S,5S)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid

geneticin | G418 | G 418

Standard CAS: 108321-42-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108321-42-2
Multi CAS
Yes
Molecular Formula
C20H44N4O18S2
Molecular Weight
692.700000
Exact Mass
692.209203
SMILES
CC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@](CO3)(C)O)NC)O)N)N)N)O)O)O.OS(=O)(=O)O.OS(=O)(=O)O
InChI
InChI=1S/C20H40N4O10.2H2O4S/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19;2*1-5(2,3)4/h6-19,24-30H,4-5,21-23H2,1-3H3;2*(H2,1,2,3,4)/t6?,7-,8+,9+,10+,11-,12-,13-,14+,15+,16-,17-,18+,19-,20+;;/m0../s1
InChIKey
UHEPSJJJMTWUCP-NKCAIAFTSA-N
Synonyms
geneticin G418 G 418 A08F5XTI6G CHEBI:42768

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
18
H-bond donors
14
Molar refractivity
144.22
TPSA
397.59

LogP / Solubility

WLOGP
-6.92
MLOGP
-6.03
XLogP3
-6.92
Consensus LogP
-6.62
Log S (ESOL)
0.62
Class (ESOL)
Highly soluble
Log S (Ali)
-0.25
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)
-11.86

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (93.1%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (81.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H360 (13.9%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P318, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P405, and P501

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