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 |
3476-86-6 / 3-[(4-fluorophenyl)methylidene]-1H-indol-2-one
Basic Information
CAS
3476-86-6
Multi CAS
Yes
Molecular Formula
C15FH10NO
Molecular Weight
239.240000
Exact Mass
239.074642
InChI
InChI=1S/C15H10FNO/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)17-15(13)18/h1-9H,(H,17,18)/b13-9-
InChIKey
QIERHADIMMFZNE-LCYFTJDESA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
69.34
TPSA
29.1
LogP / Solubility
WLOGP
3.32
MLOGP
2.92
XLogP3
3
Consensus LogP
3.08
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
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
