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CAS 76150-91-9 TCPOBOP molecular structure lightbox
CAS RN: 76150-91-9

TCPOBOP

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  • Product code: starshine_CAS76150-91-9
  • Purity/Analytical Methods: >99.0%
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76150-91-9 / 3,5-dichloro-2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]pyridine

Standard CAS: 76150-91-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76150-91-9
Multi CAS
Yes
Molecular Formula
C16H8CL4N2O2
Molecular Weight
402.100000
Exact Mass
401.931038
InChI
InChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H
InChIKey
BAFKRPOFIYPKBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
95.1
TPSA
44.24

LogP / Solubility

WLOGP
6.67
MLOGP
5.9
XLogP3
6
Consensus LogP
6.19
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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