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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Beijing | Inquiry |
64691-70-9 / 2-[2-[2-(2-pyridin-2-ylethylsulfanyl)ethylsulfanyl]ethyl]pyridine
Basic Information
CAS
64691-70-9
Multi CAS
No
Molecular Formula
C16H20N2S2
Molecular Weight
304.500000
Exact Mass
304.106791
InChI
InChI=1S/C16H20N2S2/c1-3-9-17-15(5-1)7-11-19-13-14-20-12-8-16-6-2-4-10-18-16/h1-6,9-10H,7-8,11-14H2
InChIKey
YDPDVMHQFYTZDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
90.53
TPSA
25.78
LogP / Solubility
WLOGP
3.73
MLOGP
3.29
XLogP3
3.4
Consensus LogP
3.47
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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