CAS RN: 1453834-21-3
LDC4297
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1453834-21-3
- Purity/Analytical Methods: >99.0%
1453834-21-3 / 2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
Basic Information
CAS
1453834-21-3
Multi CAS
No
Molecular Formula
C23H28N8O
Molecular Weight
432.500000
Exact Mass
432.238608
SMILES
CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CC=N4)OC5CCCNC5
InChI
InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)
InChIKey
LSGRZENCFIIHNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
122.28
TPSA
94.19
LogP / Solubility
WLOGP
3.18
MLOGP
2.82
XLogP3
3.4
Consensus LogP
3.13
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
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)
-3.1
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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