CAS RN: 1523618-12-3
hydrochloride
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1523618-12-3
- Purity/Analytical Methods: >99.0%
1523618-12-3 / 3,3-difluoropiperidin-4-one;hydrochloride
Basic Information
CAS
1523618-12-3
Multi CAS
No
Molecular Formula
C5H8ClF2NO
Molecular Weight
171.570000
Exact Mass
171.026248
SMILES
C1CNCC(C1=O)(F)F.Cl
InChI
InChI=1S/C5H7F2NO.ClH/c6-5(7)3-8-2-1-4(5)9;/h8H,1-3H2;1H
InChIKey
XQNYCEFQCLYCNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.69
TPSA
29.1
LogP / Solubility
WLOGP
0.61
MLOGP
0.53
XLogP3
0.61
Consensus LogP
0.58
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-3.34
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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