![CAS 885481-03-8 N-[3′,6′-Bis(ethylaMino)-2′,7′-diMethyl-3-oxospiro[1H-isoindole-1,9′-[9H]xanthen]-2(3H)-yl]-N’-phenylthiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885481-03-8.gif)
CAS RN: 885481-03-8
N-[3′,6′-Bis(ethylaMino)-2′,7′-diMethyl-3-oxospiro[1H-isoindole-1,9′-[9H]xanthen]-2(3H)-yl]-N’-phenylthiourea
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.20260130 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS885481-03-8
- Purity/Analytical Methods: >99.0%
885481-03-8 / 1-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-phenylthiourea
Basic Information
CAS
885481-03-8
Multi CAS
No
Molecular Formula
C33H33N5O2S
Molecular Weight
563.700000
Exact Mass
563.235496
InChI
InChI=1S/C33H33N5O2S/c1-5-34-27-18-29-25(16-20(27)3)33(26-17-21(4)28(35-6-2)19-30(26)40-29)24-15-11-10-14-23(24)31(39)38(33)37-32(41)36-22-12-8-7-9-13-22/h7-19,34-35H,5-6H2,1-4H3,(H2,36,37,41)
InChIKey
LHZILEOAOQHFBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
169.05
TPSA
77.66
LogP / Solubility
WLOGP
6.92
MLOGP
6.14
XLogP3
6.7
Consensus LogP
6.59
Log S (ESOL)
-7.73
Class (ESOL)
Insoluble
Log S (Ali)
-9.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.79
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)
-1.24
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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