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CAS 23328-53-2 TINUVIN 571 molecular structure lightbox
CAS RN: 23328-53-2

TINUVIN 571

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  • Product code: starshine_CAS23328-53-2
  • Purity/Analytical Methods: >99.0%
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23328-53-2 / 2-(benzotriazol-2-yl)-6-dodecyl-4-methylphenol

Standard CAS: 23328-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23328-53-2
Multi CAS
No
Molecular Formula
C25H35N3O
Molecular Weight
393.600000
Exact Mass
393.278013
SMILES
CCCCCCCCCCCCC1=C(C(=CC(=C1)C)N2N=C3C=CC=CC3=N2)O
InChI
InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28/h13-14,16-19,29H,3-12,15H2,1-2H3
InChIKey
VQMHSKWEJGIXGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
1
Molar refractivity
120.81
TPSA
50.94

LogP / Solubility

WLOGP
6.9
MLOGP
6.09
XLogP3
9.6
Consensus LogP
7.53
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.22

Drug-likeness / Medicinal Chemistry

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

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