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 | Shenzhen | Inquiry |
15796-82-4 / bis(4-tert-butylphenyl)methanone
Basic Information
CAS
15796-82-4
Multi CAS
No
Molecular Formula
C21H26O
Molecular Weight
294.400000
Exact Mass
294.198365
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C21H26O/c1-20(2,3)17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)21(4,5)6/h7-14H,1-6H3
InChIKey
YNPFOBWIQVHZMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
93.72
TPSA
17.07
LogP / Solubility
WLOGP
5.51
MLOGP
4.86
XLogP3
6.6
Consensus LogP
5.66
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble
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)
-0.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
