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 | Beijing | Inquiry |
83966-24-9 / 2-hydroxy-4-methylpentane-1,2,3-tricarboxylic acid
Basic Information
CAS
83966-24-9
Multi CAS
Yes
Molecular Formula
C9H14O7
Molecular Weight
234.200000
Exact Mass
234.073953
InChI
InChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
VRBUFFFVTDWWMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
50.8
TPSA
132.13
LogP / Solubility
WLOGP
-0.37
MLOGP
-0.32
XLogP3
-0.6
Consensus LogP
-0.43
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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