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 | Shanghai | Inquiry |
1917-44-8 / 4,6-diphenyl-1H-1,3,5-triazin-2-one
Basic Information
CAS
1917-44-8
Multi CAS
No
Molecular Formula
C15H11N3O
Molecular Weight
249.270000
Exact Mass
249.090212
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C15H11N3O/c19-15-17-13(11-7-3-1-4-8-11)16-14(18-15)12-9-5-2-6-10-12/h1-10H,(H,16,17,18,19)
InChIKey
KODLDJGSBFMSDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.52
TPSA
58.64
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.6
Consensus LogP
2.43
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
