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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
158098-50-1 / naphthalen-1-yl-[4-(2-phenylethyl)phenyl]methanone
Basic Information
CAS
158098-50-1
Multi CAS
No
Molecular Formula
C25H20O
Molecular Weight
336.400000
Exact Mass
336.151415
SMILES
C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H20O/c26-25(24-12-6-10-21-9-4-5-11-23(21)24)22-17-15-20(16-18-22)14-13-19-7-2-1-3-8-19/h1-12,15-18H,13-14H2
InChIKey
CFQMRXPGNSGVOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
22
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
107.67
TPSA
17.07
LogP / Solubility
WLOGP
5.86
MLOGP
5.17
XLogP3
6.7
Consensus LogP
5.91
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
