CAS RN: 1000852-25-4
N-(prop-2-yn-1-yl)-4-(pyren-1-yl)butanamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250421 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1000852-25-4
- Purity/Analytical Methods: >99.0%
1000852-25-4 / N-prop-2-ynyl-4-pyren-1-ylbutanamide
N-(Prop-2-yn-1-yl)-4-(pyren-1-yl)butanamide | 1000852-25-4 | C23H19NO
Basic Information
CAS
1000852-25-4
Multi CAS
No
Molecular Formula
C23H19NO
Molecular Weight
325.400000
Exact Mass
325.146664
SMILES
C#CCNC(=O)CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C23H19NO/c1-2-15-24-21(25)8-4-5-16-9-10-19-12-11-17-6-3-7-18-13-14-20(16)23(19)22(17)18/h1,3,6-7,9-14H,4-5,8,15H2,(H,24,25)
InChIKey
SCCWCGNPEDTGDA-UHFFFAOYSA-N
Synonyms
N-(Prop-2-yn-1-yl)-4-(pyren-1-yl)butanamide
1000852-25-4
C23H19NO
SCHEMBL15732870
N-prop-2-ynyl-4-pyren-1-ylbutanamide
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
104.93
TPSA
29.1
LogP / Solubility
WLOGP
4.66
MLOGP
4.11
XLogP3
5
Consensus LogP
4.59
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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