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CAS 1208222-39-2 VU 0365114 molecular structure lightbox
CAS RN: 1208222-39-2

VU 0365114

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  • Product code: starshine_CAS1208222-39-2
  • Purity/Analytical Methods: >99.0%
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1208222-39-2 / 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

VU 0365114 | 1-([1,1'-Biphenyl]-4-ylmethyl)-5-(trifluoromethoxy)indoline-2,3-dione | vu0365114

Standard CAS: 1208222-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1208222-39-2
Multi CAS
No
Molecular Formula
C22H14F3NO3
Molecular Weight
397.300000
Exact Mass
397.092578
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O
InChI
InChI=1S/C22H14F3NO3/c23-22(24,25)29-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2
InChIKey
SPBGRXOPAXZSER-UHFFFAOYSA-N
Synonyms
VU 0365114 1-([1,1'-Biphenyl]-4-ylmethyl)-5-(trifluoromethoxy)indoline-2,3-dione vu0365114 1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione CHEMBL593506

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
100.52
TPSA
46.61

LogP / Solubility

WLOGP
4.98
MLOGP
4.41
XLogP3
5.2
Consensus LogP
4.86
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.86
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61

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

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