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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
3687-64-7 / 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
Basic Information
CAS
3687-64-7
Multi CAS
Yes
Molecular Formula
C12H22O11
Molecular Weight
342.300000
Exact Mass
342.116212
InChI
InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2
InChIKey
VCWMRQDBPZKXKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
9
Molar refractivity
68.67
TPSA
200.53
LogP / Solubility
WLOGP
-6.01
MLOGP
-5.27
XLogP3
-5.3
Consensus LogP
-5.53
Log S (ESOL)
2.02
Class (ESOL)
Highly soluble
Log S (Ali)
1.97
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.74
Class (SILICOS-IT)
Highly 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)
-9.08
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
Yes
Synthetic Accessibility
7
