![CAS 852445-88-6 Chloro[1,3-bis(adamantyl)2H-imidazol-2-ylidene]gold(I) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/852445-88-6.gif)
CAS RN: 852445-88-6
Chloro[1,3-bis(adamantyl)2H-imidazol-2-ylidene]gold(I)
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS852445-88-6
- Purity/Analytical Methods: >99.0%
852445-88-6 / [1,3-bis(1-adamantyl)imidazol-2-ylidene]-chlorogold
Basic Information
CAS
852445-88-6
Multi CAS
No
Molecular Formula
C23H32AUCLN2
Molecular Weight
568.900000
Exact Mass
568.191972
InChI
InChI=1S/C23H32N2.Au.ClH/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22;;/h1-2,16-21H,3-14H2;;1H/q;+1;/p-1
InChIKey
YXSPBKUNDOYDJR-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
5
Fraction Csp3
0.87
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
103.81
TPSA
9.86
LogP / Solubility
WLOGP
5.91
MLOGP
5.24
XLogP3
5.91
Consensus LogP
5.69
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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