CAS 142227-51-8 5′-HYDROXYPHENYL CARVEDILOL molecular structure

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CAS RN: 142227-51-8

5′-HYDROXYPHENYL CARVEDILOL

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Product code: starshine_CAS142227-51-8
Purity/Analytical Methods: >99.0%

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142227-51-8 / 3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenol

Standard CAS: 142227-51-8 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

142227-51-8

Multi CAS

Molecular Formula

C24H26N2O5

Molecular Weight

422.500000

Exact Mass

422.184172

SMILES

COC1=C(C=C(C=C1)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O

InChI

InChI=1S/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3

InChIKey

PVUVZUBTCLBJMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.25

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

120.33

TPSA

95.97

LogP / Solubility

WLOGP

3.44

MLOGP

3.06

XLogP3

3.8

Consensus LogP

3.43

Log S (ESOL)

-4.42

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.51

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-6.46

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.85

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

3.5

Safety & Transport

Pictogram(s)

Health Hazard Environmental Hazard

Signal

Warning

GHS Hazard Statements

H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P260, P273, P319, P391, and P501