CAS 131631-89-5 OPC 21268 molecular structure

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CAS RN: 131631-89-5

OPC 21268

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Product code: starshine_CAS131631-89-5
Purity/Analytical Methods: >99.0%

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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

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

Aromatic heavy atom count

Fraction Csp3

0.42

Rotatable bonds

H-bond acceptors

H-bond donors

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

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

Leadlikeness

Synthetic Accessibility

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