CAS RN: 5800-50-0
Phenylthiohydantoin-Δ-threonine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250929 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTP0370
- Purity/Analytical Methods: >90.0%(HPLC)
5800-50-0 / 5-ethylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one
Basic Information
CAS
5800-50-0
Multi CAS
Yes
Molecular Formula
C11H10N2OS
Molecular Weight
218.280000
Exact Mass
218.051384
InChI
InChI=1S/C11H10N2OS/c1-2-9-10(14)13(11(15)12-9)8-6-4-3-5-7-8/h2-7H,1H3,(H,12,15)
InChIKey
SXYSWGDIVRMEDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.42
TPSA
32.34
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
2.2
Consensus LogP
1.87
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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