Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
42781-88-4 / 4-[2-(4-phenylmethoxyphenyl)propan-2-yl]phenol
Basic Information
CAS
42781-88-4
Multi CAS
Yes
Molecular Formula
C22H22O2
Molecular Weight
318.400000
Exact Mass
318.161980
InChI
InChI=1S/C22H22O2/c1-22(2,18-8-12-20(23)13-9-18)19-10-14-21(15-11-19)24-16-17-6-4-3-5-7-17/h3-15,23H,16H2,1-2H3
InChIKey
XQJGIQBNDJMGCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
97.45
TPSA
29.46
LogP / Solubility
WLOGP
5.3
MLOGP
4.68
XLogP3
6.2
Consensus LogP
5.39
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-0.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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