CAS RN: 2225824-53-1
YTX-465
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2225824-53-1
- Purity/Analytical Methods: >99.0%
2225824-53-1 / N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
Basic Information
CAS
2225824-53-1
Multi CAS
No
Molecular Formula
C25H26N6O3
Molecular Weight
458.500000
Exact Mass
458.206639
SMILES
CC1=NN(C2=C1C=CC(=C2)C3=NOC(=N3)C4CCN(CC4)C(=O)CNC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C25H26N6O3/c1-16-20-9-8-19(14-21(20)30(2)28-16)23-27-25(34-29-23)18-10-12-31(13-11-18)22(32)15-26-24(33)17-6-4-3-5-7-17/h3-9,14,18H,10-13,15H2,1-2H3,(H,26,33)
InChIKey
UNYSKYOVUXWBJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
20
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
126.07
TPSA
106.15
LogP / Solubility
WLOGP
3.07
MLOGP
2.73
XLogP3
2.9
Consensus LogP
2.9
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
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
Yes
Log Kp (skin permeation)
-3.34
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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