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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
3988-77-0 / 3-phenyl-1-thiophen-2-ylprop-2-en-1-one
Basic Information
CAS
3988-77-0
Multi CAS
Yes
Molecular Formula
C13H10OS
Molecular Weight
214.280000
Exact Mass
214.045236
InChI
InChI=1S/C13H10OS/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H
InChIKey
DDNPADUKGZMCHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
64.13
TPSA
17.07
LogP / Solubility
WLOGP
3.64
MLOGP
3.21
XLogP3
3.7
Consensus LogP
3.52
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.44
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)
-1.44
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
