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 | Shanghai | Inquiry |
157322-47-9 / 3-[5-(3-hydroxy-6-iodo-5-methylhept-6-enyl)-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
Basic Information
CAS
157322-47-9
Multi CAS
No
Molecular Formula
C21H35IO4
Molecular Weight
478.400000
Exact Mass
478.158010
SMILES
CC(CC(CCC1C(=C)CC(O1)CCCOC(=O)C(C)(C)C)O)C(=C)I
InChI
InChI=1S/C21H35IO4/c1-14(16(3)22)12-17(23)9-10-19-15(2)13-18(26-19)8-7-11-25-20(24)21(4,5)6/h14,17-19,23H,2-3,7-13H2,1,4-6H3
InChIKey
BATPHVGPKRJKIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.76
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
114.25
TPSA
55.76
LogP / Solubility
WLOGP
5.19
MLOGP
4.6
XLogP3
5.3
Consensus LogP
5.03
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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