CAS RN: 910-86-1
ISOXYL
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260130 | 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS910-86-1
- Purity/Analytical Methods: >99.0%
910-86-1 / 1,3-bis[4-(3-methylbutoxy)phenyl]thiourea
Basic Information
CAS
910-86-1
Multi CAS
Yes
Molecular Formula
C23H32N2O2S
Molecular Weight
400.600000
Exact Mass
400.218449
InChI
InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)
InChIKey
BWBONKHPVHMQHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
2
Molar refractivity
122.63
TPSA
42.52
LogP / Solubility
WLOGP
6.35
MLOGP
5.61
XLogP3
6.4
Consensus LogP
6.12
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.66
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
2.5
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