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CAS 21736-83-4 SPECTINOMYCIN DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 21736-83-4

SPECTINOMYCIN DIHYDROCHLORIDE

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  • Product code: starshine_CAS21736-83-4
  • Purity/Analytical Methods: >99.0%
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21736-83-4 / (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;dihydrochloride

Standard CAS: 21736-83-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21736-83-4
Multi CAS
No
Molecular Formula
C14H26Cl2N2O7
Molecular Weight
405.300000
Exact Mass
404.111707
SMILES
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.Cl.Cl
InChI
InChI=1S/C14H24N2O7.2ClH/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;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1
InChIKey
FOGDPGQSHLLYIK-XYQGXRRISA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
5
Molar refractivity
90.86
TPSA
129.51

LogP / Solubility

WLOGP
-2.08
MLOGP
-1.81
XLogP3
-2.08
Consensus LogP
-1.99
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very 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)
-6.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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