CAS RN: 197506-02-8
LM-1484
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.20251130 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS197506-02-8
- Purity/Analytical Methods: >99.0%
197506-02-8 / 8-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
Basic Information
CAS
197506-02-8
Multi CAS
No
Molecular Formula
C28H24N4O3
Molecular Weight
464.500000
Exact Mass
464.184841
SMILES
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)/C=C/C3=C4C(=CC=C3)C(=O)C=C(O4)C5=NNN=N5
InChI
InChI=1S/C28H24N4O3/c33-25-19-26(28-29-31-32-30-28)35-27-22(10-6-11-24(25)27)15-12-21-13-16-23(17-14-21)34-18-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-17,19H,4-5,9,18H2,(H,29,30,31,32)/b15-12+
InChIKey
KBTDCXSSQDGWLL-NTCAYCPXSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
27
Fraction Csp3
0.14
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
135.9
TPSA
93.9
LogP / Solubility
WLOGP
5.55
MLOGP
4.91
XLogP3
5.7
Consensus LogP
5.39
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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