CAS RN: 145195-58-0
NBD-X, SE
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6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260220 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS145195-58-0
- Purity/Analytical Methods: >99.0%
145195-58-0 / (2,5-dioxopyrrolidin-1-yl) 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoate
Basic Information
CAS
145195-58-0
Multi CAS
No
Molecular Formula
C16H17N5O7
Molecular Weight
391.340000
Exact Mass
391.112798
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCCNC2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C16H17N5O7/c22-12-7-8-13(23)20(12)27-14(24)4-2-1-3-9-17-10-5-6-11(21(25)26)16-15(10)18-28-19-16/h5-6,17H,1-4,7-9H2
InChIKey
ULIVORQJLJKPHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
1
Molar refractivity
92.6
TPSA
157.77
LogP / Solubility
WLOGP
1.71
MLOGP
1.53
XLogP3
1
Consensus LogP
1.41
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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