CAS RN: 1781835-20-8
ADIPORON HYDROCHLORIDE
Product Availability
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9 package records5 with current stock2 grade groups
- Product code: starshine_CAS1781835-20-8
- Purity/Analytical Methods: >99.0%
1781835-20-8 / 2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide;hydrochloride
Basic Information
CAS
1781835-20-8
Multi CAS
No
Molecular Formula
C27H29ClN2O3
Molecular Weight
465.000000
Exact Mass
464.186671
SMILES
C1CN(CCC1NC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)CC4=CC=CC=C4.Cl
InChI
InChI=1S/C27H28N2O3.ClH/c30-26(28-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21)20-32-25-13-11-23(12-14-25)27(31)22-9-5-2-6-10-22;/h1-14,24H,15-20H2,(H,28,30);1H
InChIKey
TZVJQEGKRLDTHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
131.94
TPSA
58.64
LogP / Solubility
WLOGP
4.5
MLOGP
3.99
XLogP3
4.5
Consensus LogP
4.33
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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