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CAS 849925-29-7 (R)-1-{(R)-2-[2-(DIPHENYLPHOSPHINO)PHENYL]FERROCENYL}ETHYLDI(2-NORBORNYL)PHOSPHI molecular structure lightbox
CAS RN: 849925-29-7

(R)-1-{(R)-2-[2-(DIPHENYLPHOSPHINO)PHENYL]FERROCENYL}ETHYLDI(2-NORBORNYL)PHOSPHI

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  • Product code: starshine_CAS849925-29-7
  • Purity/Analytical Methods: >99.0%
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849925-29-7 / (R)-1-{(R)-2-[2-(DIPHENYLPHOSPHINO)PHENYL]FERROCENYL}ETHYLDI(2-NORBORNYL)PHOSPHI

Standard CAS: 849925-29-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
849925-29-7
Multi CAS
Yes
Molecular Formula
C44H48FEP2
Molecular Weight
694.600000
Exact Mass
694.258061
InChI
InChI=1S/C39H43P2.C5H5.Fe/c1-27(40(38-25-28-19-21-30(38)23-28)39-26-29-20-22-31(39)24-29)34-16-10-17-35(34)36-15-8-9-18-37(36)41(32-11-4-2-5-12-32)33-13-6-3-7-14-33;1-2-4-5-3-1;/h2-18,27-31,38-39H,19-26H2,1H3;1-5H;/t27-,28?,29?,30?,31?,38?,39?,40?;;/m0../s1
InChIKey
DQKWEEWLTZFHEZ-IMBYYDCGSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
8
Molar refractivity
199.99
TPSA
0.0000

LogP / Solubility

WLOGP
9.83
MLOGP
8.71
XLogP3
9.83
Consensus LogP
9.46
Log S (ESOL)
-10.1
Class (ESOL)
Insoluble
Log S (Ali)
-12.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.3
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.03

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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