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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 |
1446414-48-7 / 3-(2-decyltetradecyl)thiophene
Basic Information
CAS
1446414-48-7
Multi CAS
No
Molecular Formula
C28H52S
Molecular Weight
420.800000
Exact Mass
420.378973
SMILES
CCCCCCCCCCCCC(CCCCCCCCCC)CC1=CSC=C1
InChI
InChI=1S/C28H52S/c1-3-5-7-9-11-13-14-16-18-20-22-27(25-28-23-24-29-26-28)21-19-17-15-12-10-8-6-4-2/h23-24,26-27H,3-22,25H2,1-2H3
InChIKey
WSIOQPZPWMYDPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.86
Rotatable bonds
22
H-bond acceptors
1
Molar refractivity
135.2
TPSA
28.2000
LogP / Solubility
WLOGP
10.75
MLOGP
9.49
XLogP3
14
Consensus LogP
11.41
Log S (ESOL)
-7.9
Class (ESOL)
Insoluble
Log S (Ali)
-10.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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