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CAS 1801839-74-6 4-(2-(4-Bromophenyl)-1,2-diphenylvinyl)phenol molecular structure lightbox
CAS RN: 1801839-74-6

4-(2-(4-Bromophenyl)-1,2-diphenylvinyl)phenol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260608 100mg / 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1801839-74-6
  • Purity/Analytical Methods: >99.0%
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1801839-74-6 / 4-[(E)-2-(4-bromophenyl)-1,2-diphenylethenyl]phenol

Standard CAS: 1801839-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1801839-74-6
Multi CAS
No
Molecular Formula
C26H19BrO
Molecular Weight
427.300000
Exact Mass
426.061930
SMILES
C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\C3=CC=C(C=C3)Br)/C4=CC=C(C=C4)O
InChI
InChI=1S/C26H19BrO/c27-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)22-13-17-24(28)18-14-22/h1-18,28H/b26-25+
InChIKey
LSJFZGWVQMEGTG-OCEACIFDSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
120.15
TPSA
20.23

LogP / Solubility

WLOGP
7.16
MLOGP
6.33
XLogP3
8.3
Consensus LogP
7.26
Log S (ESOL)
-7.37
Class (ESOL)
Insoluble
Log S (Ali)
-8.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.86
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)
-0.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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