CAS RN: 497223-25-3
Cenicriviroc
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS497223-25-3
- Purity/Analytical Methods: >99.0%
497223-25-3 / (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
Basic Information
CAS
497223-25-3
Multi CAS
Yes
Molecular Formula
C41H52N4O4S
Molecular Weight
696.900000
Exact Mass
696.370927
InChI
InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+
InChIKey
PNDKCRDVVKJPKG-JJNGWGCYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
23
Fraction Csp3
0.41
Rotatable bonds
17
H-bond acceptors
7
H-bond donors
1
Molar refractivity
205.06
TPSA
85.69
LogP / Solubility
WLOGP
8.74
MLOGP
7.75
XLogP3
7.5
Consensus LogP
8
Log S (ESOL)
-8.89
Class (ESOL)
Insoluble
Log S (Ali)
-11.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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![CAS 497224-09-6 8-Bromo-1,2,3,4-tetrahydro-benzo[b]azocine-5-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/497224-09-6.gif)
