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CAS 473706-16-0 2H-Pyran-4-carbonitrile, tetrahydro-4-[4-(trifluoromethoxy)phenyl]- molecular structure lightbox
CAS RN: 473706-16-0

2H-Pyran-4-carbonitrile, tetrahydro-4-[4-(trifluoromethoxy)phenyl]-

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Batchno.20250221 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS473706-16-0
  • Purity/Analytical Methods: >99.0%
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473706-16-0 / 4-[4-(trifluoromethoxy)phenyl]oxane-4-carbonitrile

Standard CAS: 473706-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
473706-16-0
Multi CAS
No
Molecular Formula
C13F3H12NO2
Molecular Weight
271.230000
Exact Mass
271.082013
InChI
InChI=1S/C13H12F3NO2/c14-13(15,16)19-11-3-1-10(2-4-11)12(9-17)5-7-18-8-6-12/h1-4H,5-8H2
InChIKey
WETNJEVVDJKARK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.47
TPSA
42.25

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3
Consensus LogP
2.98
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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