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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1314406-41-1 / 3-naphthalen-1-yloxybenzonitrile
Basic Information
CAS
1314406-41-1
Multi CAS
No
Molecular Formula
C17H11NO
Molecular Weight
245.270000
Exact Mass
245.084064
SMILES
C1=CC=C2C(=C1)C=CC=C2OC3=CC=CC(=C3)C#N
InChI
InChI=1S/C17H11NO/c18-12-13-5-3-8-15(11-13)19-17-10-4-7-14-6-1-2-9-16(14)17/h1-11H
InChIKey
NOUMVXHOGLJHEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
75.18
TPSA
33.02
LogP / Solubility
WLOGP
4.5
MLOGP
3.97
XLogP3
4.9
Consensus LogP
4.46
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.02
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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