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CAS 121650-80-4 Pancopride molecular structure lightbox
CAS RN: 121650-80-4

Pancopride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260508 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS121650-80-4
  • Purity/Analytical Methods: >99.0%
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121650-80-4 / 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-(cyclopropylmethoxy)benzamide

Standard CAS: 121650-80-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121650-80-4
Multi CAS
No
Molecular Formula
C18H24ClN3O2
Molecular Weight
349.900000
Exact Mass
349.155705
SMILES
C1CC1COC2=CC(=C(C=C2C(=O)NC3CN4CCC3CC4)Cl)N
InChI
InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)
InChIKey
DBQMQBCSKXTCIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.5
TPSA
67.59

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
2.5
Consensus LogP
2.43
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6

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