CAS RN: 2025340-31-0
Benzenemethanol, 4,4′-(1,2-diphenyl-1,2-ethenediyl)bis-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260701 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS2025340-31-0
- Purity/Analytical Methods: >99.0%
2025340-31-0 / [4-[(E)-2-[4-(hydroxymethyl)phenyl]-1,2-diphenylethenyl]phenyl]methanol
Basic Information
CAS
2025340-31-0
Multi CAS
No
Molecular Formula
C28H24O2
Molecular Weight
392.500000
Exact Mass
392.177630
SMILES
C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\C3=CC=C(C=C3)CO)/C4=CC=C(C=C4)CO
InChI
InChI=1S/C28H24O2/c29-19-21-11-15-25(16-12-21)27(23-7-3-1-4-8-23)28(24-9-5-2-6-10-24)26-17-13-22(20-30)14-18-26/h1-18,29-30H,19-20H2/b28-27+
InChIKey
JLKWAWFABBXSNS-BYYHNAKLSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.07
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
122.63
TPSA
40.46
LogP / Solubility
WLOGP
5.68
MLOGP
5.02
XLogP3
6.2
Consensus LogP
5.63
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
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)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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