![CAS 756761-54-3 1H-Pyrido[4,3-b]indole,8-ethyl-2,3,4,5-tetrahydro-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/756761-54-3.gif)
CAS RN: 756761-54-3
1H-Pyrido[4,3-b]indole,8-ethyl-2,3,4,5-tetrahydro-(9CI)
- Product code: SSC-185114
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 |
756761-54-3 / 8-ethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
Basic Information
CAS
756761-54-3
Multi CAS
No
Molecular Formula
C13H16N2
Molecular Weight
200.280000
Exact Mass
200.131349
InChI
InChI=1S/C13H16N2/c1-2-9-3-4-12-10(7-9)11-8-14-6-5-13(11)15-12/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKey
PHOVVPUTEYTQJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
63.09
TPSA
27.82
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.26
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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