CAS RN: 147492-57-7
FLUORINATED TRIETHYLENE GLYCOL MONOMETHYL ETHER
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- Product code: starshine_CAS147492-57-7
- Purity/Analytical Methods: >99.0%
147492-57-7 / 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanol
Basic Information
CAS
147492-57-7
Multi CAS
No
Molecular Formula
C7H3F13O4
Molecular Weight
398.070000
Exact Mass
397.982375
SMILES
C(C(OC(C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C7H3F13O4/c8-2(9,1-21)22-3(10,11)4(12,13)23-5(14,15)6(16,17)24-7(18,19)20/h21H,1H2
InChIKey
PGUFRYZQAPBGDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.13
TPSA
47.92
LogP / Solubility
WLOGP
3.51
MLOGP
3.11
XLogP3
4.2
Consensus LogP
3.61
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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