CAS RN: 29346-20-1
2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-5-(1-Methylethyl)-
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.20260118 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS29346-20-1
- Purity/Analytical Methods: >99.0%
29346-20-1 / 2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Basic Information
CAS
29346-20-1
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
InChI
InChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)
InChIKey
HVGNSPLLPQWYGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
7
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.13
TPSA
57.53
LogP / Solubility
WLOGP
1.58
MLOGP
1.39
XLogP3
1.5
Consensus LogP
1.49
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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