CAS RN: 151121-39-0
8-(6-Hydroperoxy-3,7-diMethyl-2,7-octadienyloxy)psoralen
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.20250709 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS151121-39-0
- Purity/Analytical Methods: >99.0%
151121-39-0 / 9-[(2E)-6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy]furo[3,2-g]chromen-7-one
Basic Information
CAS
151121-39-0
Multi CAS
No
Molecular Formula
C21H22O6
Molecular Weight
370.400000
Exact Mass
370.141638
SMILES
CC(=C)C(CC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)OO
InChI
InChI=1S/C21H22O6/c1-13(2)17(27-23)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(22)26-20(15)21/h5,7-9,11-12,17,23H,1,4,6,10H2,2-3H3/b14-8+
InChIKey
ILYZUSHBLPOZIC-RIYZIHGNSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
13
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
103.06
TPSA
82.04
LogP / Solubility
WLOGP
5.08
MLOGP
4.49
XLogP3
4.3
Consensus LogP
4.62
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
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)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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