![CAS 159077-75-5 [4(R)-[trans(trans)]]-1,3-Difluoro-2-[(1-methylheptyl)oxy]-5-(4′-propyl[1,1′-bicyclohexyl]-4-yl)benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/159077-75-5.gif)
CAS RN: 159077-75-5
[4(R)-[trans(trans)]]-1,3-Difluoro-2-[(1-methylheptyl)oxy]-5-(4′-propyl[1,1′-bicyclohexyl]-4-yl)benzene
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS159077-75-5
- Purity/Analytical Methods: >99.0%
159077-75-5 / 1,3-difluoro-2-[(2R)-octan-2-yl]oxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
Basic Information
CAS
159077-75-5
Multi CAS
No
Molecular Formula
C29H46F2O
Molecular Weight
448.700000
Exact Mass
448.351672
SMILES
CCCCCC[C@@H](C)OC1=C(C=C(C=C1F)C2CCC(CC2)C3CCC(CC3)CCC)F
InChI
InChI=1S/C29H46F2O/c1-4-6-7-8-10-21(3)32-29-27(30)19-26(20-28(29)31)25-17-15-24(16-18-25)23-13-11-22(9-5-2)12-14-23/h19-25H,4-18H2,1-3H3/t21-,22?,23?,24?,25?/m1/s1
InChIKey
VDXVHNIYCHTFIC-VWWJWQJWSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
11
H-bond acceptors
1
Molar refractivity
130.26
TPSA
9.23
LogP / Solubility
WLOGP
9.58
MLOGP
8.46
XLogP3
11.7
Consensus LogP
9.91
Log S (ESOL)
-8.07
Class (ESOL)
Insoluble
Log S (Ali)
-10.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.85
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)
1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 159084-44-3 Thieno[3,2-b]pyridine-5-carboxylic acid methyl ester molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
Thieno[3,2-b]pyridine-5-carboxylic acid methyl ester
- CAS RN: 159084-44-3
- Product Code: SSC-067173
-
2-(Hex-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 159087-40-8
- Product Code: starshine_CAS159087-40-8
- Purity/Analytical method: >99.0%
-
4,4,5,5-Tetramethyl-2-(phenylethynyl)-1,3,2-dioxaborolane
- CAS RN: 159087-45-3
- Product Code: SSC-067175
-
triMethyl((4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)ethynyl)silane
- CAS RN: 159087-46-4
- Product Code: SSC-067176
-
3F8
- CAS RN: 159109-11-2
- Product Code: starshine_CAS159109-11-2
- Purity/Analytical method: >99.0%
-
2-Fluoro-4-(trans-propylcyclohexyl)phenyl boronic acid
- CAS RN: 159119-10-5
- Product Code: SSC-067187
![CAS 159084-44-3 Thieno[3,2-b]pyridine-5-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/159084-44-3.gif)
