CAS RN: 220328-04-1
3,11,12-Trihydroxyspirovetiv-1(10)-en-2-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250219 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS220328-04-1
- Purity/Analytical Methods: >99.0%
220328-04-1 / 3-(1,2-dihydroxypropan-2-yl)-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one
Basic Information
CAS
220328-04-1
Multi CAS
No
Molecular Formula
C15H24O4
Molecular Weight
268.350000
Exact Mass
268.167459
SMILES
CC1C(C(=O)C=C(C12CCC(C2)C(C)(CO)O)C)O
InChI
InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3
InChIKey
DQOOWVDEQWNBKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
71.42
TPSA
77.76
LogP / Solubility
WLOGP
1.04
MLOGP
0.93
XLogP3
0.7
Consensus LogP
0.89
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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