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CAS 87440-75-3 Viteralone molecular structure lightbox
CAS RN: 87440-75-3

Viteralone

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  • Product code: starshine_CAS87440-75-3
  • Purity/Analytical Methods: >99.0%
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87440-75-3 / (5S)-4,5-dimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-3-carbaldehyde

Standard CAS: 87440-75-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87440-75-3
Multi CAS
Yes
Molecular Formula
C15H14O3
Molecular Weight
242.270000
Exact Mass
242.094294
InChI
InChI=1S/C15H14O3/c1-8-3-4-12(17)11-5-13-15(9(2)14(8)11)10(6-16)7-18-13/h5-8H,3-4H2,1-2H3/t8-/m0/s1
InChIKey
CTWSYQBTROEFSB-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
68.32
TPSA
47.28

LogP / Solubility

WLOGP
3.63
MLOGP
3.2
XLogP3
2.6
Consensus LogP
3.14
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-1.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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