CAS RN: 518058-84-9
KX1-004
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-158821
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
518058-84-9 / 5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide
Basic Information
CAS
518058-84-9
Multi CAS
No
Molecular Formula
C16FH13N2O2
Molecular Weight
284.280000
Exact Mass
284.096106
InChI
InChI=1S/C16H13FN2O2/c17-12-4-5-14-11(7-12)8-15(19-14)16(21)18-9-10-2-1-3-13(20)6-10/h1-8,19-20H,9H2,(H,18,21)
InChIKey
TUIHIKXCMCXXJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
77.53
TPSA
65.12
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
2.9
Consensus LogP
2.81
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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