CAS RN: 14398-34-6
3-Buten-2-one, 4-(3-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260217 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS14398-34-6
- Purity/Analytical Methods: >99.0%
14398-34-6 / (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Basic Information
CAS
14398-34-6
Multi CAS
No
Molecular Formula
C13H20O2
Molecular Weight
208.300000
Exact Mass
208.146330
SMILES
CC1=C(C(CC(C1)O)(C)C)/C=C/C(=O)C
InChI
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+
InChIKey
HFRZSVYKDDZRQY-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.54
TPSA
37.3
LogP / Solubility
WLOGP
2.63
MLOGP
2.31
XLogP3
1.6
Consensus LogP
2.18
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-2.12
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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- Product Code: starshine_CAS14398-53-9
- Purity/Analytical method: >99.0%
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