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CAS 680611-86-3 SGA 293 molecular structure lightbox
CAS RN: 680611-86-3

SGA 293

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS680611-86-3
  • Purity/Analytical Methods: >99.0%
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680611-86-3 / 3-(2,4-dimethoxyphenyl)-1-prop-2-enyl-7-(trifluoromethyl)indazole

Standard CAS: 680611-86-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
680611-86-3
Multi CAS
No
Molecular Formula
C19F3H17N2O2
Molecular Weight
362.300000
Exact Mass
362.124212
InChI
InChI=1S/C19H17F3N2O2/c1-4-10-24-18-14(6-5-7-15(18)19(20,21)22)17(23-24)13-9-8-12(25-2)11-16(13)26-3/h4-9,11H,1,10H2,2-3H3
InChIKey
BMIOASGFHBRKJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
93.47
TPSA
36.28

LogP / Solubility

WLOGP
4.93
MLOGP
4.35
XLogP3
4.8
Consensus LogP
4.69
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43

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

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