Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 25g, 100g, 5g, 1g
- Available purity: ≥98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 4 In Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 4 In Stock | Hong Kong | Inquiry |
| 5g | ≥98% | 2 In Stock | Beijing | Inquiry |
| 1g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
41354-29-4 / bis(1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine);trihydrate;dihydrochloride
Basic Information
CAS
41354-29-4
Multi CAS
Yes
Molecular Formula
C42H50CL2N2O3
Molecular Weight
701.800000
Exact Mass
700.319849
InChI
InChI=1S/2C21H21N.2ClH.3H2O/c2*1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;;;;;/h2*2-11H,12-15H2,1H3;2*1H;3*1H2
InChIKey
ZEAUHIZSRUAMQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
24
Fraction Csp3
0.24
H-bond acceptors
2
H-bond donors
5
Molar refractivity
214.47
TPSA
100.98
LogP / Solubility
WLOGP
7.77
MLOGP
6.89
XLogP3
7.77
Consensus LogP
7.48
Log S (ESOL)
-9.45
Class (ESOL)
Insoluble
Log S (Ali)
-10.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
