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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2149639-01-8 / 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]naphthalene-1-sulfonic acid
Basic Information
CAS
2149639-01-8
Multi CAS
No
Molecular Formula
C16H14N2O5S
Molecular Weight
346.400000
Exact Mass
346.062343
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCN3C(=O)C=CC3=O
InChI
InChI=1S/C16H14N2O5S/c19-15-7-8-16(20)18(15)10-9-17-13-5-1-4-12-11(13)3-2-6-14(12)24(21,22)23/h1-8,17H,9-10H2,(H,21,22,23)
InChIKey
WKXDQADHWPTVEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
88.11
TPSA
103.78
LogP / Solubility
WLOGP
1.42
MLOGP
1.27
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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