CAS RN: 905281-76-7
GDC-0879
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6 package records5 with current stock3 grade groups
- Product code: starshine_CAS905281-76-7
- Purity/Analytical Methods: >99.0%
905281-76-7 / 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol
Basic Information
CAS
905281-76-7
Multi CAS
Yes
Molecular Formula
C19H18N4O2
Molecular Weight
334.400000
Exact Mass
334.142976
InChI
InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
InChIKey
DEZZLWQELQORIU-RELWKKBWSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
94.62
TPSA
83.53
LogP / Solubility
WLOGP
2.73
MLOGP
2.42
XLogP3
1.7
Consensus LogP
2.28
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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