CAS RN: 1770789-37-1
CCT244747
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250218 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1770789-37-1
- Purity/Analytical Methods: >99.0%
1770789-37-1 / N-[4-(1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indol-5-yl)butyl]acetamide
Basic Information
CAS
1770789-37-1
Multi CAS
No
Molecular Formula
C17H21N3O2
Molecular Weight
299.370000
Exact Mass
299.163377
SMILES
CC(=O)NCCCCN1C2=C(C3=CC=CC=C31)C(=O)NCC2
InChI
InChI=1S/C17H21N3O2/c1-12(21)18-9-4-5-11-20-14-7-3-2-6-13(14)16-15(20)8-10-19-17(16)22/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,22)
InChIKey
RYVLOOXFFIFQEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.89
TPSA
63.13
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
1.3
Consensus LogP
1.59
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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