![CAS 890044-38-9 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-(8α,9S)-cinchonan-9-yl- Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/890044-38-9.gif)
CAS RN: 890044-38-9
N-[3,5-bis(trifluoroMethyl)phenyl]-N’-(8α,9S)-cinchonan-9-yl- Thiourea
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250411 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS890044-38-9
- Purity/Analytical Methods: >99.0%
890044-38-9 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea
Basic Information
CAS
890044-38-9
Multi CAS
Yes
Molecular Formula
C28F6H26N4S
Molecular Weight
564.600000
Exact Mass
564.178237
InChI
InChI=1S/C28H26F6N4S/c1-2-16-15-38-10-8-17(16)11-24(38)25(22-7-9-35-23-6-4-3-5-21(22)23)37-26(39)36-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h2-7,9,12-14,16-17,24-25H,1,8,10-11,15H2,(H2,36,37,39)/t16-,17-,24-,25-/m0/s1
InChIKey
IIQBCCXHYIEQTC-SEMUBUJISA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
142.06
TPSA
40.19
LogP / Solubility
WLOGP
7.2
MLOGP
6.38
XLogP3
6.4
Consensus LogP
6.66
Log S (ESOL)
-7.85
Class (ESOL)
Insoluble
Log S (Ali)
-9.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.05
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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