[email protected]
CAS 131631-89-5 OPC 21268 molecular structure lightbox
CAS RN: 131631-89-5

OPC 21268

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260415 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS131631-89-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

131631-89-5 / N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]acetamide

Standard CAS: 131631-89-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131631-89-5
Multi CAS
No
Molecular Formula
C26H31N3O4
Molecular Weight
449.500000
Exact Mass
449.231456
SMILES
CC(=O)NCCCOC1=CC=C(C=C1)C(=O)N2CCC(CC2)N3C(=O)CCC4=CC=CC=C43
InChI
InChI=1S/C26H31N3O4/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30)
InChIKey
KSNUCNRMDYJBKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
126.41
TPSA
78.95

LogP / Solubility

WLOGP
3.18
MLOGP
2.82
XLogP3
2.6
Consensus LogP
2.87
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

Customers Also Viewed

Get In Touch

Contact Us