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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2165324-62-7 / 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
Basic Information
CAS
2165324-62-7
Multi CAS
No
Molecular Formula
C15H8ClF5N2O3
Molecular Weight
394.680000
Exact Mass
394.014361
SMILES
C1=CC2=C(C=C1NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)OC(O2)(F)F
InChI
InChI=1S/C15H8ClF5N2O3/c16-10-3-1-7(5-9(10)14(17,18)19)22-13(24)23-8-2-4-11-12(6-8)26-15(20,21)25-11/h1-6H,(H2,22,23,24)
InChIKey
SHPYXCLUNMOJOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.74
TPSA
59.59
LogP / Solubility
WLOGP
5.32
MLOGP
4.71
XLogP3
4.6
Consensus LogP
4.88
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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