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 |
1421664-41-6 / (5-bromo-2-iodophenyl)-phenylmethanone
Basic Information
CAS
1421664-41-6
Multi CAS
No
Molecular Formula
C13H8BrIO
Molecular Weight
387.010000
Exact Mass
385.880330
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Br)I
InChI
InChI=1S/C13H8BrIO/c14-10-5-3-4-9(8-10)13(16)11-6-1-2-7-12(11)15/h1-8H
InChIKey
VCSDHYXPVVIOCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
76.73
TPSA
17.07
LogP / Solubility
WLOGP
4.28
MLOGP
3.79
XLogP3
4.6
Consensus LogP
4.22
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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