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 | Hong Kong | Inquiry |
170025-81-7 / 2,2-didecylpropane-1,3-diol
Basic Information
CAS
170025-81-7
Multi CAS
No
Molecular Formula
C23H48O2
Molecular Weight
356.600000
Exact Mass
356.365431
SMILES
CCCCCCCCCCC(CCCCCCCCCC)(CO)CO
InChI
InChI=1S/C23H48O2/c1-3-5-7-9-11-13-15-17-19-23(21-24,22-25)20-18-16-14-12-10-8-6-4-2/h24-25H,3-22H2,1-2H3
InChIKey
KUAUHGYNDGHQBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
1
Rotatable bonds
20
H-bond acceptors
2
H-bond donors
2
Molar refractivity
111.06
TPSA
40.46
LogP / Solubility
WLOGP
7.02
MLOGP
6.2
XLogP3
9.4
Consensus LogP
7.54
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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