CAS RN: 2379438-80-7
Compound Y-1
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250604 | 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2379438-80-7
- Purity/Analytical Methods: >99.0%
2379438-80-7 / 3,5-dihydroxy-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
Basic Information
CAS
2379438-80-7
Multi CAS
No
Molecular Formula
C14H11N3O6
Molecular Weight
317.250000
Exact Mass
317.064785
SMILES
C1=CC(=C(C=C1/C=N/NC(=O)C2=CC(=CC(=C2)O)O)[N+](=O)[O-])O
InChI
InChI=1S/C14H11N3O6/c18-10-4-9(5-11(19)6-10)14(21)16-15-7-8-1-2-13(20)12(3-8)17(22)23/h1-7,18-20H,(H,16,21)/b15-7+
InChIKey
MCGROFKAAXXTBN-VIZOYTHASA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
79.59
TPSA
145.29
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
2.2
Consensus LogP
1.66
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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