CAS RN: 1262132-81-9
JTZ-951
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- Product code: starshine_CAS1262132-81-9
- Purity/Analytical Methods: >99.0%
1262132-81-9 / 2-[[7-oxo-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid
Basic Information
CAS
1262132-81-9
Multi CAS
No
Molecular Formula
C17H16N4O4
Molecular Weight
340.330000
Exact Mass
340.117155
SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=O)O
InChI
InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24)
InChIKey
FJYRBJKWDXVHHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
89.63
TPSA
116.56
LogP / Solubility
WLOGP
0.62
MLOGP
0.56
XLogP3
1.6
Consensus LogP
0.93
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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