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CAS 1356355-11-7 Saquinavir-D9 molecular structure lightbox
CAS RN: 1356355-11-7

Saquinavir-D9

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Batchno.20250807 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1356355-11-7
  • Purity/Analytical Methods: >99.0%
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1356355-11-7 / (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

Standard CAS: 1356355-11-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356355-11-7
Multi CAS
No
Molecular Formula
C38H50N6O5
Molecular Weight
679.900000
Exact Mass
679.440759
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1/i1D3,2D3,3D3
InChIKey
QWAXKHKRTORLEM-ABBOPLMISA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
16
Fraction Csp3
0.5
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
5
Molar refractivity
188.21
TPSA
166.75

LogP / Solubility

WLOGP
3.09
MLOGP
2.78
XLogP3
4.2
Consensus LogP
3.36
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
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)
-4.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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