CAS RN: 1807988-02-8
Bictegravir Sodium
Product Availability
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9 package records9 with current stock2 grade groups
- Product code: starshine_CAS1807988-02-8
- Purity/Analytical Methods: >99.0%
1807988-02-8 / sodium (1S,11R,13R)-3,6-dioxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate
Basic Information
CAS
1807988-02-8
Multi CAS
No
Molecular Formula
C21H17F3N3NaO5
Molecular Weight
471.400000
Exact Mass
471.101799
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.[Na+]
InChI
InChI=1S/C21H18F3N3O5.Na/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);/q;+1/p-1/t10-,11+,16+;/m0./s1
InChIKey
WJNFBIVCQMPPJC-FQYDJHLKSA-M
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
100.1
TPSA
103.7
LogP / Solubility
WLOGP
-1.99
MLOGP
-1.72
XLogP3
-1.99
Consensus LogP
-1.9
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
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)
-7.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H410 (100%): 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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