CAS RN: 4466-18-6
1,3,5-Tris(4-hydroxy-α,α-dimethylbenzyl)benzene
- Product code: SSC-152694
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 | Shanghai | Inquiry |
4466-18-6 / 4-[2-[3,5-bis[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
Basic Information
CAS
4466-18-6
Multi CAS
No
Molecular Formula
C33H36O3
Molecular Weight
480.600000
Exact Mass
480.266445
InChI
InChI=1S/C33H36O3/c1-31(2,22-7-13-28(34)14-8-22)25-19-26(32(3,4)23-9-15-29(35)16-10-23)21-27(20-25)33(5,6)24-11-17-30(36)18-12-24/h7-21,34-36H,1-6H3
InChIKey
PREWTCFQARLUPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
147.15
TPSA
60.69
LogP / Solubility
WLOGP
7.78
MLOGP
6.88
XLogP3
8.6
Consensus LogP
7.75
Log S (ESOL)
-7.82
Class (ESOL)
Insoluble
Log S (Ali)
-9.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.96
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
Yes
Log Kp (skin permeation)
-0.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
