CAS RN: 1020399-52-3
EpigeneticMultipleLigand
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250912 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1020399-52-3
- Purity/Analytical Methods: >99.0%
1020399-52-3 / (3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one
Epigenetic Multiple Ligand | 3,5-Bis(3,5-dibromo-4-hydroxybenzylidene)dihydro-2H-pyran-4(3H)-one | CHEMBL259324
Basic Information
CAS
1020399-52-3
Multi CAS
Yes
Molecular Formula
C19H12Br4O4
Molecular Weight
623.900000
Exact Mass
623.742810
SMILES
C\1OC/C(=C\C2=CC(=C(C(=C2)Br)O)Br)/C(=O)/C1=C/C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C19H12Br4O4/c20-13-3-9(4-14(21)18(13)25)1-11-7-27-8-12(17(11)24)2-10-5-15(22)19(26)16(23)6-10/h1-6,25-26H,7-8H2/b11-1+,12-2+
InChIKey
JEDNMNJCJIIYJR-NJDSBKIZSA-N
Synonyms
Epigenetic Multiple Ligand
3,5-Bis(3,5-dibromo-4-hydroxybenzylidene)dihydro-2H-pyran-4(3H)-one
CHEMBL259324
MFCD28145786
(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]oxan-4-one
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
118.79
TPSA
66.76
LogP / Solubility
WLOGP
6.21
MLOGP
5.52
XLogP3
5.5
Consensus LogP
5.74
Log S (ESOL)
-7.82
Class (ESOL)
Insoluble
Log S (Ali)
-9.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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