![CAS 20837-68-7 2,2′-METHYLENEBIS[6-(2-HYDROXY-5-METHYLBENZYL)-P-CRESOL] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20837-68-7.gif)
CAS RN: 20837-68-7
2,2′-METHYLENEBIS[6-(2-HYDROXY-5-METHYLBENZYL)-P-CRESOL]
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250508 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS20837-68-7
- Purity/Analytical Methods: >99.0%
20837-68-7 / 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
Basic Information
CAS
20837-68-7
Multi CAS
No
Molecular Formula
C31H32O4
Molecular Weight
468.600000
Exact Mass
468.230060
SMILES
CC1=CC(=C(C=C1)O)CC2=C(C(=CC(=C2)C)CC3=CC(=CC(=C3O)CC4=C(C=CC(=C4)C)O)C)O
InChI
InChI=1S/C31H32O4/c1-18-5-7-28(32)22(9-18)15-24-11-20(3)13-26(30(24)34)17-27-14-21(4)12-25(31(27)35)16-23-10-19(2)6-8-29(23)33/h5-14,32-35H,15-17H2,1-4H3
InChIKey
KYOZIVFRHLSSKN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
139.79
TPSA
80.92
LogP / Solubility
WLOGP
6.52
MLOGP
5.77
XLogP3
7.7
Consensus LogP
6.66
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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