CAS RN: 914927-40-5
1H-Indole-5-carbonitrile, 3-(4-hydroxybutyl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250626 | 100mg / 250mg / 500mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS914927-40-5
- Purity/Analytical Methods: >99.0%
914927-40-5 / 3-(4-hydroxybutyl)-1H-indole-5-carbonitrile
Basic Information
CAS
914927-40-5
Multi CAS
No
Molecular Formula
C13H14N2O
Molecular Weight
214.260000
Exact Mass
214.110613
InChI
InChI=1S/C13H14N2O/c14-8-10-4-5-13-12(7-10)11(9-15-13)3-1-2-6-16/h4-5,7,9,15-16H,1-3,6H2
InChIKey
BZXNEONCFZGWDS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.04
TPSA
59.81
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
1.3
Consensus LogP
1.91
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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)
-2.36
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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