Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
468717-73-9 / 3-formyl-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
Basic Information
CAS
468717-73-9
Multi CAS
No
Molecular Formula
C17H12N2O3S
Molecular Weight
324.400000
Exact Mass
324.056863
InChI
InChI=1S/C17H12N2O3S/c1-12-2-5-15(6-3-12)23(21,22)19-10-14(11-20)16-8-13(9-18)4-7-17(16)19/h2-8,10-11H,1H3
InChIKey
BFYKSJLAZUDDKP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
85.8
TPSA
79.93
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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