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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
2170240-99-8 / 2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyldisulfanyl]pyridine
Basic Information
CAS
2170240-99-8
Multi CAS
No
Molecular Formula
C16H23NO4S2
Molecular Weight
357.500000
Exact Mass
357.106851
SMILES
C#CCOCCOCCOCCOCCSSC1=CC=CC=N1
InChI
InChI=1S/C16H23NO4S2/c1-2-7-18-8-9-19-10-11-20-12-13-21-14-15-22-23-16-5-3-4-6-17-16/h1,3-6H,7-15H2
InChIKey
QSFZYWOQKSZANQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
15
H-bond acceptors
7
Molar refractivity
94.66
TPSA
49.81
LogP / Solubility
WLOGP
2.52
MLOGP
2.24
XLogP3
1.3
Consensus LogP
2.02
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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