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 | Hong Kong | Inquiry |
1814894-60-4 / 2-piperazin-1-ylsulfonylethanol
Basic Information
CAS
1814894-60-4
Multi CAS
No
Molecular Formula
C6H14N2O3S
Molecular Weight
194.250000
Exact Mass
194.072513
SMILES
C1CN(CCN1)S(=O)(=O)CCO
InChI
InChI=1S/C6H14N2O3S/c9-5-6-12(10,11)8-3-1-7-2-4-8/h7,9H,1-6H2
InChIKey
WEMORSQJLBLVHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.32
TPSA
69.64
LogP / Solubility
WLOGP
-1.79
MLOGP
-1.57
XLogP3
-1.8
Consensus LogP
-1.72
Log S (ESOL)
0.28
Class (ESOL)
Highly soluble
Log S (Ali)
0.14
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.2
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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