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 | Beijing | Inquiry |
886363-20-8 / 2-[3-(1H-indol-5-yl)phenyl]acetic acid
Basic Information
CAS
886363-20-8
Multi CAS
Yes
Molecular Formula
C16H13NO2
Molecular Weight
251.280000
Exact Mass
251.094629
InChI
InChI=1S/C16H13NO2/c18-16(19)9-11-2-1-3-12(8-11)13-4-5-15-14(10-13)6-7-17-15/h1-8,10,17H,9H2,(H,18,19)
InChIKey
UTQLDLXUWNVRHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
2
Molar refractivity
75.07
TPSA
53.09
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.4
Consensus LogP
3.3
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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