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 | Beijing | Inquiry |
94749-08-3 / 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid
Basic Information
CAS
94749-08-3
Multi CAS
Yes
Molecular Formula
C36H45NO7
Molecular Weight
603.700000
Exact Mass
603.319603
InChI
InChI=1S/C25H37NO4.C11H8O3/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14)
InChIKey
XTZNCVSCVHTPAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
22
Fraction Csp3
0.36
Rotatable bonds
17
H-bond acceptors
7
H-bond donors
6
Molar refractivity
173.1
TPSA
139.48
LogP / Solubility
WLOGP
6.35
MLOGP
5.64
XLogP3
6.35
Consensus LogP
6.11
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-9.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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Spinosin
- CAS RN: 72063-39-9
- Product Code: ICTP2887
- Purity/Analytical method: >95.0%(HPLC)
