CAS RN: 218772-96-4
(4-OXO-PIPERIDIN-1-YL)-ACETIC ACID HYDROCHLORIDE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS218772-96-4
- Purity/Analytical Methods: >99.0%
218772-96-4 / 2-(4-oxopiperidin-1-yl)acetic acid
Basic Information
CAS
218772-96-4
Multi CAS
No
Molecular Formula
C7H11NO3
Molecular Weight
157.170000
Exact Mass
157.073893
SMILES
C1CN(CCC1=O)CC(=O)O
InChI
InChI=1S/C7H11NO3/c9-6-1-3-8(4-2-6)5-7(10)11/h1-5H2,(H,10,11)
InChIKey
ZBUSEZWKXFKLCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.32
TPSA
57.61
LogP / Solubility
WLOGP
-0.26
MLOGP
-0.24
XLogP3
-3
Consensus LogP
-1.17
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very 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)
-3.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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