CAS RN: 2225892-70-4
ATX inhibitor 1
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2225892-70-4
- Purity/Analytical Methods: >99.0%
2225892-70-4 / [4-[[1-[(3,5-dichlorophenyl)methoxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methylphosphonic acid
Basic Information
CAS
2225892-70-4
Multi CAS
No
Molecular Formula
C21H23Cl2N2O6P
Molecular Weight
501.300000
Exact Mass
500.067079
SMILES
C1CN(CCC1C(=O)NC2=CC=C(C=C2)CP(=O)(O)O)C(=O)OCC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H23Cl2N2O6P/c22-17-9-15(10-18(23)11-17)12-31-21(27)25-7-5-16(6-8-25)20(26)24-19-3-1-14(2-4-19)13-32(28,29)30/h1-4,9-11,16H,5-8,12-13H2,(H,24,26)(H2,28,29,30)
InChIKey
CYOVYGWNDHLPBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
121.76
TPSA
116.17
LogP / Solubility
WLOGP
4.66
MLOGP
4.14
XLogP3
2.2
Consensus LogP
3.67
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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