CAS RN: 79912-98-4
4-Fluoro-Phenyl-4′-Trans-PentylcyclohexylBenzoate
- Product code: SSC-188917
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 10g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
79912-98-4 / (4-fluorophenyl) 4-(4-pentylcyclohexyl)benzoate
Basic Information
CAS
79912-98-4
Multi CAS
Yes
Molecular Formula
C24FH29O2
Molecular Weight
368.500000
Exact Mass
368.215158
InChI
InChI=1S/C24H29FO2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24(26)27-23-16-14-22(25)15-17-23/h10-19H,2-9H2,1H3
InChIKey
OXCUPNWUHRJSMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
106.64
TPSA
26.3
LogP / Solubility
WLOGP
6.9
MLOGP
6.09
XLogP3
8.4
Consensus LogP
7.13
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
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)
-0.07
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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