CAS RN: 2097124-40-6
2′-bromo-10,10-dimethyl-10H-spiro[anthracene-9,9′-fluoren
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2097124-40-6
- Purity/Analytical Methods: >99.0%
2097124-40-6 / 2'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene]
Basic Information
CAS
2097124-40-6
Multi CAS
No
Molecular Formula
C28H21Br
Molecular Weight
437.400000
Exact Mass
436.082660
SMILES
CC1(C2=CC=CC=C2C3(C4=CC=CC=C4C5=C3C=C(C=C5)Br)C6=CC=CC=C61)C
InChI
InChI=1S/C28H21Br/c1-27(2)22-11-5-7-13-24(22)28(25-14-8-6-12-23(25)27)21-10-4-3-9-19(21)20-16-15-18(29)17-26(20)28/h3-17H,1-2H3
InChIKey
ZJJIDBGGEMRXEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.14
Molar refractivity
123.57
TPSA
0.0000
LogP / Solubility
WLOGP
7.45
MLOGP
6.59
XLogP3
8.2
Consensus LogP
7.41
Log S (ESOL)
-7.86
Class (ESOL)
Insoluble
Log S (Ali)
-8.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
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)
-0.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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