CAS RN: 2058116-52-0
MDVN1003
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.20250920 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2058116-52-0
- Purity/Analytical Methods: >99.0%
2058116-52-0 / 1-(5-amino-2,3-dihydro-1H-inden-2-yl)-3-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
Basic Information
CAS
2058116-52-0
Multi CAS
No
Molecular Formula
C22H20FN7O
Molecular Weight
417.400000
Exact Mass
417.171336
SMILES
C1COC2=C(N1)C=C(C=C2F)C3=NN(C4=NC=NC(=C34)N)C5CC6=C(C5)C=C(C=C6)N
InChI
InChI=1S/C22H20FN7O/c23-16-8-13(9-17-20(16)31-4-3-26-17)19-18-21(25)27-10-28-22(18)30(29-19)15-6-11-1-2-14(24)5-12(11)7-15/h1-2,5,8-10,15,26H,3-4,6-7,24H2,(H2,25,27,28)
InChIKey
ULJLSBKQZMEISX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
116.41
TPSA
116.9
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
2.6
Consensus LogP
2.72
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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