![CAS 171179-93-4 2-AMINO-3H-PYRIMIDO[4,5-B]INDOL-4(9H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171179-93-4.gif)
CAS RN: 171179-93-4
2-AMINO-3H-PYRIMIDO[4,5-B]INDOL-4(9H)-ONE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260106 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS171179-93-4
- Purity/Analytical Methods: >99.0%
171179-93-4 / 2-amino-3,9-dihydropyrimido[4,5-b]indol-4-one
Basic Information
CAS
171179-93-4
Multi CAS
No
Molecular Formula
C10H8N4O
Molecular Weight
200.200000
Exact Mass
200.069811
SMILES
C1=CC=C2C(=C1)C3=C(N2)N=C(NC3=O)N
InChI
InChI=1S/C10H8N4O/c11-10-13-8-7(9(15)14-10)5-3-1-2-4-6(5)12-8/h1-4H,(H4,11,12,13,14,15)
InChIKey
QFPJRUKSXXTQNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
13
H-bond acceptors
3
H-bond donors
3
Molar refractivity
58.63
TPSA
87.56
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.6
Consensus LogP
0.82
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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