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CAS 890090-75-2 4-[[4,5-Bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-2-piperazinone molecular structure lightbox
CAS RN: 890090-75-2

4-[[4,5-Bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-2-piperazinone

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  • Product code: starshine_CAS890090-75-2
  • Purity/Analytical Methods: >99.0%
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890090-75-2 / 4-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

Standard CAS: 890090-75-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
890090-75-2
Multi CAS
Yes
Molecular Formula
C30H30CL2N4O4
Molecular Weight
581.500000
Exact Mass
580.164411
InChI
InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)
InChIKey
BDUHCSBCVGXTJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
155.5
TPSA
83.47

LogP / Solubility

WLOGP
5.89
MLOGP
5.23
XLogP3
5.2
Consensus LogP
5.44
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-8.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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