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 | Shanghai | Inquiry |
5836-08-8 / 3-(1H-indol-2-yl)propanoic acid
Basic Information
CAS
5836-08-8
Multi CAS
Yes
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
InChI
InChI=1S/C11H11NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7,12H,5-6H2,(H,13,14)
InChIKey
HLSMPONBWJBOKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
2
Molar refractivity
54.26
TPSA
53.09
LogP / Solubility
WLOGP
2.19
MLOGP
1.92
XLogP3
1.9
Consensus LogP
2
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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