CAS RN: 13164-03-9
3-(alpha,alpha-dimethylallyl)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.20250614 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS13164-03-9
- Purity/Analytical Methods: >99.0%
13164-03-9 / 6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one
Basic Information
CAS
13164-03-9
Multi CAS
No
Molecular Formula
C16H14O3
Molecular Weight
254.280000
Exact Mass
254.094294
SMILES
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
InChI
InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3
InChIKey
FYCCCUNGXGKNJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
13
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
75.48
TPSA
43.35
LogP / Solubility
WLOGP
4
MLOGP
3.53
XLogP3
4.3
Consensus LogP
3.94
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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