CAS RN: 892155-19-0
4-(1H,1H,2H,2H-PERFLUOROOCTYLTHIO)PHENOL
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS892155-19-0
- Purity/Analytical Methods: >99.0%
892155-19-0 / 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)phenol
Basic Information
CAS
892155-19-0
Multi CAS
No
Molecular Formula
C14F13H9OS
Molecular Weight
472.270000
Exact Mass
472.016652
InChI
InChI=1S/C14H9F13OS/c15-9(16,5-6-29-8-3-1-7(28)2-4-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,28H,5-6H2
InChIKey
CFPZGZWDWLUKFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.24
TPSA
20.23
LogP / Solubility
WLOGP
6.61
MLOGP
5.85
XLogP3
6.9
Consensus LogP
6.45
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.18
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)
-0.91
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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