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CAS 685121-45-3 SC-D molecular structure lightbox
CAS RN: 685121-45-3

SC-D

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  • Product code: starshine_CAS685121-45-3
  • Purity/Analytical Methods: >99.0%
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685121-45-3 / 5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

Standard CAS: 685121-45-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
685121-45-3
Multi CAS
Yes
Molecular Formula
C13F3H5N4O5
Molecular Weight
354.200000
Exact Mass
354.021204
InChI
InChI=1S/C13H5F3N4O5/c14-13(15,16)9-8(5-17)12(21)18-10(11(9)20(24)25)6-2-1-3-7(4-6)19(22)23/h1-4H,(H,18,21)
InChIKey
OJRLTEJFYMZKQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
75.52
TPSA
142.93

LogP / Solubility

WLOGP
2.75
MLOGP
2.44
XLogP3
1.6
Consensus LogP
2.26
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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