CAS RN: 39763-33-2
Dehydrovomifoliol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250228 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS39763-33-2
- Purity/Analytical Methods: >99.0%
39763-33-2 / (4S)-4-hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
Basic Information
CAS
39763-33-2
Multi CAS
Yes
Molecular Formula
C13H18O3
Molecular Weight
222.280000
Exact Mass
222.125594
InChI
InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1
InChIKey
JJRYPZMXNLLZFH-URWSZGRFSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.93
TPSA
54.37
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
0.5
Consensus LogP
1.3
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.79
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
2
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