CAS RN: 4290-13-5
santamarine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260527 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS4290-13-5
- Purity/Analytical Methods: >99.0%
4290-13-5 / (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
Basic Information
CAS
4290-13-5
Multi CAS
Yes
Molecular Formula
C15H20O3
Molecular Weight
248.320000
Exact Mass
248.141245
InChI
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
InChIKey
PLSSEPIRACGCBO-PFFFPCNUSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.67
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.72
TPSA
46.53
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
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
4
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