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CAS 1051375-19-9 GSK1349572 sodiuM salt molecular structure lightbox
CAS RN: 1051375-19-9

GSK1349572 sodiuM salt

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  • Product code: starshine_CAS1051375-19-9
  • Purity/Analytical Methods: >99.0%
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1051375-19-9 / sodium (3S,7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate

DOLUTEGRAVIR SODIUM | Dolutegravir sodium salt | 1Q1V9V5WYQ

Standard CAS: 1051375-19-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1051375-19-9
Multi CAS
Yes
Molecular Formula
C20H18F2N3NaO5
Molecular Weight
441.400000
Exact Mass
441.111221
SMILES
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)[O-].[Na+]
InChI
InChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22;/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28);/q;+1/p-1/t10-,15+;/m1./s1
InChIKey
UGWJRRXTMKRYNK-VSLILLSYSA-M
Synonyms
DOLUTEGRAVIR SODIUM Dolutegravir sodium salt 1Q1V9V5WYQ GSK-1349572A CHEBI:76007

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
97.66
TPSA
103.7

LogP / Solubility

WLOGP
-2.28
MLOGP
-1.97
XLogP3
-2.28
Consensus LogP
-2.18
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1
Class (SILICOS-IT)
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)
-7.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Environmental Hazard Irritant
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P273, P391, and P501 P264, P270, P301+P317, P330, and P501

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