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 | Beijing | Inquiry |
389062-84-4 / 1,4-dibenzyl-1,4-diazepan-6-ol
Basic Information
CAS
389062-84-4
Multi CAS
No
Molecular Formula
C19H24N2O
Molecular Weight
296.400000
Exact Mass
296.188863
InChI
InChI=1S/C19H24N2O/c22-19-15-20(13-17-7-3-1-4-8-17)11-12-21(16-19)14-18-9-5-2-6-10-18/h1-10,19,22H,11-16H2
InChIKey
FRZIAMGADODZBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.44
TPSA
26.71
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.4
Consensus LogP
2.29
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 389130-06-7 (S)-(+)-(8,9,10,11,12,13,14,15-OCTAHYDRO-3,5-DIOXA-4-PHOSPHA-CYCLOHEPTA[2,1-A:3,4-A’]DINAPHTHALEN-4-YL)DIMETHYLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/389130-06-7.gif)
