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 |
52329-60-9 / (2-amino-3H-benzimidazol-5-yl)-phenylmethanone
Basic Information
CAS
52329-60-9
Multi CAS
No
Molecular Formula
C14H11N3O
Molecular Weight
237.260000
Exact Mass
237.090212
InChI
InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)
InChIKey
GPMHHSJZGVOEFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.38
TPSA
71.77
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
2.6
Consensus LogP
2.36
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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