CAS RN: 453518-30-4
(9aS)-7,8,9,9a-Tetrahydro-9a-hydroxy-6-methyl-9-(1-methylethenyl)-2-(1-methylethyl)-1H-phenalen-1-one
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.20260519 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS453518-30-4
- Purity/Analytical Methods: >99.0%
453518-30-4 / 9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one
Basic Information
CAS
453518-30-4
Multi CAS
Yes
Molecular Formula
C20H24O2
Molecular Weight
296.400000
Exact Mass
296.177630
InChI
InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17?,20-/m0/s1
InChIKey
DLCPEPBEODTUSV-OZBJMMHXSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.52
TPSA
37.3
LogP / Solubility
WLOGP
3.94
MLOGP
3.48
XLogP3
4.6
Consensus LogP
4.01
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
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
3.5
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