CAS RN: 200706-39-4
3,3′-(5-INDANYLMETHYLENE)BIS(4-HYDROXYCOUMARIN)
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.20250813 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS200706-39-4
- Purity/Analytical Methods: >99.0%
200706-39-4 / 3-[2,3-dihydro-1H-inden-5-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Basic Information
CAS
200706-39-4
Multi CAS
No
Molecular Formula
C28H20O6
Molecular Weight
452.500000
Exact Mass
452.125988
SMILES
C1CC2=C(C1)C=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O
InChI
InChI=1S/C28H20O6/c29-25-18-8-1-3-10-20(18)33-27(31)23(25)22(17-13-12-15-6-5-7-16(15)14-17)24-26(30)19-9-2-4-11-21(19)34-28(24)32/h1-4,8-14,22,29-30H,5-7H2
InChIKey
RYNXQDUEHLDCAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
26
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
127.71
TPSA
100.88
LogP / Solubility
WLOGP
4.98
MLOGP
4.41
XLogP3
4.9
Consensus LogP
4.76
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-6.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
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)
-1.94
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
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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