CAS 791117-40-3 4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-[4-(3-Methoxyphenyl)-1-piperazinyl]-3-[2-Methoxy-5-(trifluoroMethyl)phenyl]-, Methyl ester molecular structure

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CAS RN: 791117-40-3

4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-[4-(3-Methoxyphenyl)-1-piperazinyl]-3-[2-Methoxy-5-(trifluoroMethyl)phenyl]-, Methyl ester

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Product code: starshine_CAS791117-40-3
Purity/Analytical Methods: >99.0%

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791117-40-3 / methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

Standard CAS: 791117-40-3 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

791117-40-3

Multi CAS

Molecular Formula

C30F4H30N4O4

Molecular Weight

586.600000

Exact Mass

586.220318

InChI

InChI=1S/C30H30F4N4O4/c1-40-21-7-4-6-20(17-21)36-12-14-37(15-13-36)29-35-28-22(8-5-9-23(28)31)24(18-27(39)42-3)38(29)25-16-19(30(32,33)34)10-11-26(25)41-2/h4-11,16-17,24H,12-15,18H2,1-3H3

InChIKey

DDWYVVLPVLTZIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.33

Rotatable bonds

H-bond acceptors

Molar refractivity

150.12

TPSA

66.84

LogP / Solubility

WLOGP

5.8

MLOGP

5.15

XLogP3

4.9

Consensus LogP

5.28

Log S (ESOL)

-7.05

Class (ESOL)

Insoluble

Log S (Ali)

-8.55

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-9

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.18

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.56

Leadlikeness

Synthetic Accessibility

5.5

4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-[4-(3-Methoxyphenyl)-1-piperazinyl]-3-[2-Methoxy-5-(trifluoroMethyl)phenyl]-, Methyl ester

Product Availability

791117-40-3 / methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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