CAS RN: 1597439-87-6
“BRD0209(BRD 0209)”
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.20260328 | 1mg / 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1597439-87-6
- Purity/Analytical Methods: >99.0%
1597439-87-6 / (4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
Basic Information
CAS
1597439-87-6
Multi CAS
No
Molecular Formula
C22H25N3O
Molecular Weight
347.500000
Exact Mass
347.199762
SMILES
C[C@]1(C2=C(CC(CC2=O)(C)C)NC3=NNC(=C31)C4CC4)C5=CC=CC=C5
InChI
InChI=1S/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/m1/s1
InChIKey
YKPIWOGXCSQLFH-JOCHJYFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
102.13
TPSA
57.78
LogP / Solubility
WLOGP
4.66
MLOGP
4.12
XLogP3
4.2
Consensus LogP
4.33
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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