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CAS 60537-65-7 GONYAUTOXINIII molecular structure lightbox
CAS RN: 60537-65-7

GONYAUTOXINIII

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  • Product code: starshine_CAS60537-65-7
  • Purity/Analytical Methods: >99.0%
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60537-65-7 / [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

Standard CAS: 60537-65-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60537-65-7
Multi CAS
Yes
Molecular Formula
C10H17N7O8S
Molecular Weight
395.350000
Exact Mass
395.085932
InChI
InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4-,5-,9-/m0/s1
InChIKey
ARSXTTJGWGCRRR-LJRZAWCWSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
13
H-bond donors
7
Molar refractivity
82.52
TPSA
248.41

LogP / Solubility

WLOGP
-5.05
MLOGP
-4.42
XLogP3
-6
Consensus LogP
-5.16
Log S (ESOL)
1.16
Class (ESOL)
Highly soluble
Log S (Ali)
0.85
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.49
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.72

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
5.5

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