CAS RN: 192725-50-1
(2S)-(1-Tetrahydropyramid-2-one)-3-methylbutanoic acid
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: LINS926648
192725-50-1 / (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid
Basic Information
CAS
192725-50-1
Multi CAS
No
Molecular Formula
C9H16N2O3
Molecular Weight
200.230000
Exact Mass
200.116092
SMILES
CC(C)[C@@H](C(=O)O)N1CCCNC1=O
InChI
InChI=1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1
InChIKey
AFGBRTKUTJQHIP-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.98
TPSA
69.64
LogP / Solubility
WLOGP
0.51
MLOGP
0.45
XLogP3
0.6
Consensus LogP
0.52
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
Warning
GHS Hazard Statements
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317
P264+P265, P280, P305+P351+P338, and P337+P317
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