CAS RN: 144398-34-5
8-(7-Hydroxy-3,7-diMethyl-2,5-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.20251023 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS144398-34-5
- Purity/Analytical Methods: >99.0%
144398-34-5 / 9-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one
Basic Information
CAS
144398-34-5
Multi CAS
No
Molecular Formula
C21H22O5
Molecular Weight
354.400000
Exact Mass
354.146724
SMILES
C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C/C=C/C(C)(C)O
InChI
InChI=1S/C21H22O5/c1-14(5-4-10-21(2,3)23)8-11-25-20-18-16(9-12-24-18)13-15-6-7-17(22)26-19(15)20/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+
InChIKey
YOQCKFCFAJIRRT-OVXNXNIRSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
13
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
101.56
TPSA
72.81
LogP / Solubility
WLOGP
4.58
MLOGP
4.05
XLogP3
3.7
Consensus LogP
4.11
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.49
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63
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
2.5
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