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CAS 369631-68-5 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one molecular structure lightbox
CAS RN: 369631-68-5

6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS369631-68-5
  • Purity/Analytical Methods: >99.0%
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369631-68-5 / 6-methyl-5-nitro-2-(trifluoromethyl)chromen-4-one

Standard CAS: 369631-68-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
369631-68-5
Multi CAS
No
Molecular Formula
C11F3H6NO4
Molecular Weight
273.160000
Exact Mass
273.024892
InChI
InChI=1S/C11H6F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-4H,1H3
InChIKey
WEUSXIBCGCFOQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
58.88
TPSA
73.35

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
2.6
Consensus LogP
2.77
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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