CAS RN: 67108-80-9
Bis(pentamethylcyclopentadienyl)dimethylzirconium
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS67108-80-9
- Purity/Analytical Methods: >99.0%
67108-80-9 / carbanide;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);zirconium(4+)
Basic Information
CAS
67108-80-9
Multi CAS
Yes
Molecular Formula
C22H36Zr
Molecular Weight
391.700000
Exact Mass
390.186400
InChI
InChI=1S/2C10H15.2CH3.Zr/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*1-5H3;2*1H3;/q4*-1;+4
InChIKey
MVZWFYQFXQWAOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.45
H-bond acceptors
4
Molar refractivity
104.27
TPSA
0.0000
LogP / Solubility
WLOGP
6.79
MLOGP
6
XLogP3
6.79
Consensus LogP
6.53
Log S (ESOL)
-6.87
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.84
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)
-0.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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