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 | Shanghai | Inquiry |
1333145-89-3 / 6-methyl-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
Basic Information
CAS
1333145-89-3
Multi CAS
No
Molecular Formula
C14H15N3
Molecular Weight
225.290000
Exact Mass
225.126597
SMILES
CC1=CN=C2C=C3C4CC(C3=CC2=N1)CNC4
InChI
InChI=1S/C14H15N3/c1-8-5-16-13-3-11-9-2-10(7-15-6-9)12(11)4-14(13)17-8/h3-5,9-10,15H,2,6-7H2,1H3
InChIKey
SYUMLVIBVORUHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.43
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.24
TPSA
37.81
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.2
Consensus LogP
1.72
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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