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CAS 1051375-16-6 GSK1349572 molecular structure lightbox
CAS RN: 1051375-16-6

GSK1349572

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19 package records18 with current stock3 grade groups
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Batchno.20250812 100g In stock Shanghai Inquiry
Batchno.20251028 100mg In stock Shanghai, Wuhan, Chengdu Inquiry
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Batchno.20260121 1g In stock Shanghai, Tianjin Inquiry
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Batchno.20251231 100mg In stock Inquiry
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Batchno.20251219 5mg In stock Inquiry
  • Product code: starshine_CAS1051375-16-6
  • Purity/Analytical Methods: >99.0%
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1051375-16-6 / (3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

Dolutegravir | GSK1349572 | S/GSK1349572

Standard CAS: 1051375-16-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1051375-16-6
Multi CAS
Yes
Molecular Formula
C20H19F2N3O5
Molecular Weight
419.400000
Exact Mass
419.129277
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
InChI
InChI=1S/C20H19F2N3O5/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)/t10-,15+/m1/s1
InChIKey
RHWKPHLQXYSBKR-BMIGLBTASA-N
Synonyms
Dolutegravir GSK1349572 S/GSK1349572 GSK 1349572 GSK-1349572

Physical Properties

Melting Point
190-193ºC
Storage Conditions
Store at 25 °C (77 °F); excursions permitted 15 deg to 30 °C (59 deg to 86 °F)

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.88
TPSA
100.87

LogP / Solubility

WLOGP
1.35
MLOGP
1.22
XLogP3
2.4
Consensus LogP
1.66
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.32

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (66.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (66.7%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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