CAS RN: 914458-21-2
(1-Heptyl-5-phenyl-1H-pyrrol-3-yl)-1-naphthalenylMethanone
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.20260102 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS914458-21-2
- Purity/Analytical Methods: >99.0%
914458-21-2 / (1-heptyl-5-phenylpyrrol-3-yl)-naphthalen-1-ylmethanone
Basic Information
CAS
914458-21-2
Multi CAS
No
Molecular Formula
C28H29NO
Molecular Weight
395.500000
Exact Mass
395.224915
InChI
InChI=1S/C28H29NO/c1-2-3-4-5-11-19-29-21-24(20-27(29)23-14-7-6-8-15-23)28(30)26-18-12-16-22-13-9-10-17-25(22)26/h6-10,12-18,20-21H,2-5,11,19H2,1H3
InChIKey
JDBFNFBWXVCTSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
126.01
TPSA
22
LogP / Solubility
WLOGP
7.51
MLOGP
6.63
XLogP3
7.7
Consensus LogP
7.28
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-8.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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