CAS RN: 256328-82-2
DESTHIAZOLYLMETHYL RITONAVIR
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS256328-82-2
- Purity/Analytical Methods: >99.0%
256328-82-2 / (2S)-N-[(2S)-1-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-phenylpropan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
Basic Information
CAS
256328-82-2
Multi CAS
No
Molecular Formula
C33H43N5O4S
Molecular Weight
605.800000
Exact Mass
605.303576
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H]2[C@@H](NC(=O)O2)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C33H43N5O4S/c1-21(2)29(37-32(40)38(5)19-26-20-43-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28-27(36-33(41)42-28)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29H,16-19H2,1-5H3,(H,34,39)(H,36,41)(H,37,40)/t25-,27-,28-,29-/m0/s1
InChIKey
YIFUFODEQQNFLV-AMEOFWRWSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
17
Fraction Csp3
0.45
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
3
Molar refractivity
168.86
TPSA
112.66
LogP / Solubility
WLOGP
5.27
MLOGP
4.69
XLogP3
5.9
Consensus LogP
5.29
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-8.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.53
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6.5
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