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, 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.
501919-82-0 / ethyl 2-(6-nitro-1H-indol-3-yl)acetate
Basic Information
CAS
501919-82-0
Multi CAS
No
Molecular Formula
C12H12N2O4
Molecular Weight
248.230000
Exact Mass
248.079707
InChI
InChI=1S/C12H12N2O4/c1-2-18-12(15)5-8-7-13-11-6-9(14(16)17)3-4-10(8)11/h3-4,6-7,13H,2,5H2,1H3
InChIKey
MCCXPRHOEUPTRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.29
TPSA
85.23
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
2
Consensus LogP
2.04
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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