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CAS 139162-14-4 6FCDA molecular structure lightbox
CAS RN: 139162-14-4

6FCDA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS139162-14-4
  • Purity/Analytical Methods: >99.0%
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139162-14-4 / 12,12-bis(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

Standard CAS: 139162-14-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139162-14-4
Multi CAS
No
Molecular Formula
C19H4F6O7
Molecular Weight
458.200000
Exact Mass
457.986121
SMILES
C1=C2C(=CC3=C1C(C4=C(O3)C=C5C(=C4)C(=O)OC5=O)(C(F)(F)F)C(F)(F)F)C(=O)OC2=O
InChI
InChI=1S/C19H4F6O7/c20-18(21,22)17(19(23,24)25)9-1-5-7(15(28)31-13(5)26)3-11(9)30-12-4-8-6(2-10(12)17)14(27)32-16(8)29/h1-4H
InChIKey
QZAQJDMAOKERBY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.16
H-bond acceptors
7
Molar refractivity
85.34
TPSA
95.97

LogP / Solubility

WLOGP
3.82
MLOGP
3.4
XLogP3
4.2
Consensus LogP
3.81
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.8

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
3.5

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