![CAS 2417489-10-0 8-Oxabicyclo[3.2.1]octan-3-ol, 3-[6-[(3R)-3-methyl-4-morpholinyl]-1-(1H-pyrazol-3-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-, (3-endo)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2417489-10-0.gif)
CAS RN: 2417489-10-0
8-Oxabicyclo[3.2.1]octan-3-ol, 3-[6-[(3R)-3-methyl-4-morpholinyl]-1-(1H-pyrazol-3-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-, (3-endo)-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2417489-10-0
- Purity/Analytical Methods: >99.0%
2417489-10-0 / (1R,5S)-3-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol
Basic Information
CAS
2417489-10-0
Multi CAS
No
Molecular Formula
C21H26N6O3
Molecular Weight
410.500000
Exact Mass
410.206639
SMILES
C[C@@H]1COCCN1C2=NC3=C(C=NN3C4=CC=NN4)C(=C2)C5(C[C@H]6CC[C@@H](C5)O6)O
InChI
InChI=1S/C21H26N6O3/c1-13-12-29-7-6-26(13)19-8-17(21(28)9-14-2-3-15(10-21)30-14)16-11-23-27(20(16)24-19)18-4-5-22-25-18/h4-5,8,11,13-15,28H,2-3,6-7,9-10,12H2,1H3,(H,22,25)/t13-,14-,15+,21?/m1/s1
InChIKey
YIHHYCIYAIVQKX-YNOVCBQDSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
14
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
109.66
TPSA
101.32
LogP / Solubility
WLOGP
1.9
MLOGP
1.7
XLogP3
1.6
Consensus LogP
1.73
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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![CAS 2417528-06-2 Pyridine, 2-[(4S)-4,5-dihydro-4-phenyl-2-oxazolyl]-6-(diphenylmethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2417528-06-2.gif)
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