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CAS 67469-45-8 GBR 13069 dihydrochloride molecular structure lightbox
CAS RN: 67469-45-8

GBR 13069 dihydrochloride

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4 package records4 with current stock1 grade group
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  • Product code: starshine_CAS67469-45-8
  • Purity/Analytical Methods: >99.0%
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67469-45-8 / 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride

Standard CAS: 67469-45-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67469-45-8
Multi CAS
Yes
Molecular Formula
C28H32CL2F2N2O
Molecular Weight
521.500000
Exact Mass
520.185975
InChI
InChI=1S/C28H30F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-15,28H,16-22H2;2*1H/b7-4+;;
InChIKey
ZBSZWEYIIGLGSX-RDRKJGRWSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
143.45
TPSA
15.71

LogP / Solubility

WLOGP
6.25
MLOGP
5.53
XLogP3
6.25
Consensus LogP
6.01
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3

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