CAS RN: 65569-29-1
Cloxacepride
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS65569-29-1
- Purity/Analytical Methods: >99.0%
65569-29-1 / 5-chloro-4-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
Basic Information
CAS
65569-29-1
Multi CAS
Yes
Molecular Formula
C22H27CL2N3O4
Molecular Weight
468.400000
Exact Mass
467.137862
InChI
InChI=1S/C22H27Cl2N3O4/c1-4-27(5-2)11-10-25-22(29)17-12-18(24)19(13-20(17)30-3)26-21(28)14-31-16-8-6-15(23)7-9-16/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,29)(H,26,28)
InChIKey
VZNJZQAFQDEJOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
2
Molar refractivity
123.7
TPSA
79.9
LogP / Solubility
WLOGP
4.09
MLOGP
3.63
XLogP3
4.6
Consensus LogP
4.11
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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