CAS RN: 64058-48-6
Spectinomycin sulfate tetrahydrate
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- Product code: starshine_CAS64058-48-6
- Purity/Analytical Methods: >99.0%
64058-48-6 / sulfuric acid;(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;tetrahydrate
Basic Information
CAS
64058-48-6
Multi CAS
Yes
Molecular Formula
C14H34N2O15S
Molecular Weight
502.500000
Exact Mass
502.167990
InChI
InChI=1S/C14H24N2O7.H2O4S.4H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;1-5(2,3)4;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;(H2,1,2,3,4);4*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;/m1...../s1
InChIKey
OBZDRKHRQYPQDZ-SACNDDTHSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
11
H-bond donors
7
Molar refractivity
105
TPSA
330.11
LogP / Solubility
WLOGP
-6.88
MLOGP
-6.02
XLogP3
-6.88
Consensus LogP
-6.59
Log S (ESOL)
1.51
Class (ESOL)
Highly soluble
Log S (Ali)
1.28
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.54
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)
-10.67
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
7
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