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CAS 1217720-20-1 RITONAVIR-D6 molecular structure lightbox
CAS RN: 1217720-20-1

RITONAVIR-D6

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250608 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1217720-20-1
  • Purity/Analytical Methods: >99.0%
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1217720-20-1 / 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

Standard CAS: 1217720-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217720-20-1
Multi CAS
No
Molecular Formula
C37H48N6O5S2
Molecular Weight
727.000000
Exact Mass
726.350421
SMILES
[2H]C([2H])([2H])C(C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O)C([2H])([2H])[2H]
InChI
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1/i3D3,4D3
InChIKey
NCDNCNXCDXHOMX-GMBJSHJASA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
22
Fraction Csp3
0.43
Rotatable bonds
17
H-bond acceptors
9
H-bond donors
4
Molar refractivity
196.9
TPSA
145.78

LogP / Solubility

WLOGP
5.91
MLOGP
5.26
XLogP3
6
Consensus LogP
5.72
Log S (ESOL)
-7.23
Class (ESOL)
Insoluble
Log S (Ali)
-9.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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