CAS RN: 599179-03-0
VICRIVIROC MALEATE
Product Availability
Choose a grade to view its available package options.
6 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250309 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS599179-03-0
- Purity/Analytical Methods: >99.0%
599179-03-0 / (Z)-but-2-enedioic acid;(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
Basic Information
CAS
599179-03-0
Multi CAS
Yes
Molecular Formula
C32F3H42N5O6
Molecular Weight
649.700000
Exact Mass
649.308719
InChI
InChI=1S/C28H38F3N5O2.C4H4O4/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3;5-3(6)1-2-4(7)8/h6-9,18-19,24H,10-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,24-;/m0./s1
InChIKey
GXINKQQWHLIBJA-UCIBKFKQSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
163.26
TPSA
136.4
LogP / Solubility
WLOGP
4.21
MLOGP
3.76
XLogP3
4.21
Consensus LogP
4.06
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.34
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)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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