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 | Hong Kong | Inquiry |
885521-45-9 / 3-iodo-6-methoxy-4-methyl-2H-indazole
Basic Information
CAS
885521-45-9
Multi CAS
No
Molecular Formula
C9H9In2O
Molecular Weight
288.080000
Exact Mass
287.975960
InChI
InChI=1S/C9H9IN2O/c1-5-3-6(13-2)4-7-8(5)9(10)12-11-7/h3-4H,1-2H3,(H,11,12)
InChIKey
LWNLZEJMICNYQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.1
TPSA
37.91
LogP / Solubility
WLOGP
2.48
MLOGP
2.2
XLogP3
2.6
Consensus LogP
2.43
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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