CAS RN: 1611493-60-7

Bictegravir

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  • Product code: starshine_CAS1611493-60-7
  • Purity/Analytical Methods: >99.0%
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1611493-60-7 / (1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

Standard CAS: 1611493-60-7 Multi CAS: No

Basic Information

CAS
1611493-60-7
Multi CAS
No
Molecular Formula
C21H18F3N3O5
Molecular Weight
449.400000
Exact Mass
449.119855
SMILES
C1C[C@@H]2C[C@H]1N3[C@H](O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F
InChI
InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
InChIKey
SOLUWJRYJLAZCX-LYOVBCGYSA-N

Physical Properties

Boiling Point
682.5±55.0 °C at 760 mmHg

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
102.32
TPSA
100.87

LogP / Solubility

WLOGP
1.63
MLOGP
1.47
XLogP3
2.7
Consensus LogP
1.93
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.3

Drug-likeness / Medicinal Chemistry

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

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