CAS RN: 162616-72-0
Eriosemation
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.20250115 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS162616-72-0
- Purity/Analytical Methods: >99.0%
162616-72-0 / 5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
Basic Information
CAS
162616-72-0
Multi CAS
No
Molecular Formula
C19H22O4
Molecular Weight
314.400000
Exact Mass
314.151809
SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C=CO2)CC=C(C)C)O)C
InChI
InChI=1S/C19H22O4/c1-11(2)5-7-13-17(21)14(8-6-12(3)4)19-16(18(13)22)15(20)9-10-23-19/h5-6,9-10,21-22H,7-8H2,1-4H3
InChIKey
DNZGQFQVMYCNOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.08
TPSA
70.67
LogP / Solubility
WLOGP
4.22
MLOGP
3.73
XLogP3
5.2
Consensus LogP
4.38
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.64
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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