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CAS 333361-85-6 trianthenol molecular structure lightbox
CAS RN: 333361-85-6

trianthenol

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  • Product code: starshine_CAS333361-85-6
  • Purity/Analytical Methods: >99.0%
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333361-85-6 / (E)-5,9,13,17-tetramethyl-2-(6,10,14-trimethylpentadec-1-en-2-yl)octadec-4-en-1-ol

Standard CAS: 333361-85-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
333361-85-6
Multi CAS
Yes
Molecular Formula
C40H78O
Molecular Weight
575.000000
Exact Mass
574.605267
InChI
InChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-26-38(9)29-30-40(31-41)39(10)28-16-27-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,32-37,40-41H,10-28,30-31H2,1-9H3/b38-29+
InChIKey
GAIFBEYPAFEXOA-DMFHDPHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.9
Rotatable bonds
28
H-bond acceptors
1
H-bond donors
1
Molar refractivity
187.53
TPSA
20.23

LogP / Solubility

WLOGP
13.37
MLOGP
11.81
XLogP3
17.3
Consensus LogP
14.16
Log S (ESOL)
-9.98
Class (ESOL)
Insoluble
Log S (Ali)
-13.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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