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 |
139437-39-1 / (1R,2S,3S,4R,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
Basic Information
CAS
139437-39-1
Multi CAS
No
Molecular Formula
C6H9IO4
Molecular Weight
272.040000
Exact Mass
271.954560
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)I)O)O
InChI
InChI=1S/C6H9IO4/c7-3-5(9)4(8)2-1-10-6(3)11-2/h2-6,8-9H,1H2/t2-,3-,4-,5-,6-/m1/s1
InChIKey
SWUJNWULTXIUBD-QZABAPFNSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
44.43
TPSA
58.92
LogP / Solubility
WLOGP
-0.73
MLOGP
-0.64
XLogP3
-0.5
Consensus LogP
-0.62
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.82
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6
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