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 |
343778-74-5 / 3-(1-methylindol-3-yl)-3-oxopropanenitrile
Basic Information
CAS
343778-74-5
Multi CAS
No
Molecular Formula
C12H10N2O
Molecular Weight
198.220000
Exact Mass
198.079313
InChI
InChI=1S/C12H10N2O/c1-14-8-10(12(15)6-7-13)9-4-2-3-5-11(9)14/h2-5,8H,6H2,1H3
InChIKey
XMHFECXPWICLHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
57.48
TPSA
45.79
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
1.8
Consensus LogP
2.02
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.31
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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