CAS RN: 2056261-41-5
BRD0705
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2056261-41-5
- Purity/Analytical Methods: >99.0%
2056261-41-5 / (4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
Basic Information
CAS
2056261-41-5
Multi CAS
No
Molecular Formula
C20H23N3O
Molecular Weight
321.400000
Exact Mass
321.184112
SMILES
CC[C@@]1(C2=C(NC3=C1C(=O)CC(C3)(C)C)NN=C2)C4=CC=CC=C4
InChI
InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
InChIKey
NCKLQXXBRWCYMA-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.77
TPSA
57.78
LogP / Solubility
WLOGP
4.17
MLOGP
3.69
XLogP3
4.2
Consensus LogP
4.02
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble
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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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