Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | ≥95% | 1 In Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
881681-01-2 / (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
Basic Information
CAS
881681-01-2
Multi CAS
Yes
Molecular Formula
C21FH20N3O6S
Molecular Weight
461.500000
Exact Mass
461.105685
InChI
InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
ROGSHYHKHPCCJW-WLHGVMLRSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.1
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
113.82
TPSA
138.59
LogP / Solubility
WLOGP
2.36
MLOGP
2.11
XLogP3
2.36
Consensus LogP
2.28
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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