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Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
1439902-62-1 / 2-(1-ethylcyclobutyl)acetic acid
Basic Information
CAS
1439902-62-1
Multi CAS
No
Molecular Formula
C8H14O2
Molecular Weight
142.200000
Exact Mass
142.099380
SMILES
CCC1(CCC1)CC(=O)O
InChI
InChI=1S/C8H14O2/c1-2-8(4-3-5-8)6-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKey
FOYRXJTWZGVPFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.83
TPSA
37.3
LogP / Solubility
WLOGP
2.04
MLOGP
1.79
XLogP3
2.3
Consensus LogP
2.04
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.14
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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