![CAS 2388980-71-8 Phenol, 4-[2-bromo-9-(2,5-dimethylphenyl)-9H-fluoren-9-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2388980-71-8.gif)
CAS RN: 2388980-71-8
Phenol, 4-[2-bromo-9-(2,5-dimethylphenyl)-9H-fluoren-9-yl]-
Product Availability
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- Product code: starshine_CAS2388980-71-8
- Purity/Analytical Methods: >99.0%
2388980-71-8 / 4-[2-bromo-9-(2,5-dimethylphenyl)fluoren-9-yl]phenol
Basic Information
CAS
2388980-71-8
Multi CAS
No
Molecular Formula
C27H21BrO
Molecular Weight
441.400000
Exact Mass
440.077580
SMILES
CC1=CC(=C(C=C1)C)C2(C3=CC=CC=C3C4=C2C=C(C=C4)Br)C5=CC=C(C=C5)O
InChI
InChI=1S/C27H21BrO/c1-17-7-8-18(2)25(15-17)27(19-9-12-21(29)13-10-19)24-6-4-3-5-22(24)23-14-11-20(28)16-26(23)27/h3-16,29H,1-2H3
InChIKey
NNKKFSRWKQTAOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
122.58
TPSA
20.23
LogP / Solubility
WLOGP
7.13
MLOGP
6.31
XLogP3
7.7
Consensus LogP
7.05
Log S (ESOL)
-7.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.33
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)
-0.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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