Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
125729-46-6 / (3,5-dibromo-4-hydroxyphenyl)-[2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone
Basic Information
CAS
125729-46-6
Multi CAS
No
Molecular Formula
C17H12Br2O4
Molecular Weight
440.100000
Exact Mass
439.908180
SMILES
CC(C1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br)O
InChI
InChI=1S/C17H12Br2O4/c1-8(20)17-14(10-4-2-3-5-13(10)23-17)15(21)9-6-11(18)16(22)12(19)7-9/h2-8,20,22H,1H3
InChIKey
ZYHWDBVIUWBPCO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.79
TPSA
70.67
LogP / Solubility
WLOGP
4.95
MLOGP
4.38
XLogP3
4.2
Consensus LogP
4.51
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.99
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
Yes
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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