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CAS 928208-51-9 1-[2-[2,3-difluoro-4-(trans-4-pentylcyclohexyl)phenyl]ethynyl]-4-ethoxy-2,3-difluoro- Benzene molecular structure lightbox
CAS RN: 928208-51-9

1-[2-[2,3-difluoro-4-(trans-4-pentylcyclohexyl)phenyl]ethynyl]-4-ethoxy-2,3-difluoro- Benzene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250417 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS928208-51-9
  • Purity/Analytical Methods: >99.0%
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928208-51-9 / 1-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-4-ethoxy-2,3-difluorobenzene

Standard CAS: 928208-51-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
928208-51-9
Multi CAS
No
Molecular Formula
C27F4H30O
Molecular Weight
446.500000
Exact Mass
446.223278
InChI
InChI=1S/C27H30F4O/c1-3-5-6-7-18-8-10-19(11-9-18)22-16-14-20(24(28)26(22)30)12-13-21-15-17-23(32-4-2)27(31)25(21)29/h14-19H,3-11H2,1-2H3
InChIKey
HUOASQITFHLADB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
118.71
TPSA
9.23

LogP / Solubility

WLOGP
7.9
MLOGP
6.98
XLogP3
9.6
Consensus LogP
8.16
Log S (ESOL)
-7.4
Class (ESOL)
Insoluble
Log S (Ali)
-8.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.96
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)
0.16

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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