CAS RN: 176655-55-3
DESTHIAZOLYLMETHYLOXYCARBONYL RITONAVIR
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250108 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS176655-55-3
- Purity/Analytical Methods: >99.0%
176655-55-3 / (2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
Basic Information
CAS
176655-55-3
Multi CAS
No
Molecular Formula
C32H45N5O3S
Molecular Weight
579.800000
Exact Mass
579.324311
SMILES
CC(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)N)O
InChI
InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1
InChIKey
IQKWCORIMSRQGZ-AMEOFWRWSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
17
Fraction Csp3
0.47
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
4
Molar refractivity
165.65
TPSA
120.58
LogP / Solubility
WLOGP
4.48
MLOGP
3.99
XLogP3
4.8
Consensus LogP
4.42
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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