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 | Shenzhen | Inquiry |
1618107-98-4 / 5-[2-cyclopropyl-1-(4-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
Basic Information
CAS
1618107-98-4
Multi CAS
No
Molecular Formula
C18H18FNO2S
Molecular Weight
331.400000
Exact Mass
331.104228
SMILES
C1CC1C(=O)C(C2=CC=C(C=C2)F)N3CCC4C(=CC(=O)S4)C3
InChI
InChI=1S/C18H18FNO2S/c19-14-5-3-11(4-6-14)17(18(22)12-1-2-12)20-8-7-15-13(10-20)9-16(21)23-15/h3-6,9,12,15,17H,1-2,7-8,10H2
InChIKey
IZCHRAOWOKMDHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
87.53
TPSA
37.38
LogP / Solubility
WLOGP
3.12
MLOGP
2.76
XLogP3
2.3
Consensus LogP
2.73
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
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
4
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