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CAS 333754-36-2 Tesetaxel molecular structure lightbox
CAS RN: 333754-36-2

Tesetaxel

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Batchno.20251229 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS333754-36-2
  • Purity/Analytical Methods: >99.0%
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333754-36-2 / [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

Standard CAS: 333754-36-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
333754-36-2
Multi CAS
Yes
Molecular Formula
C46FH60N3O13
Molecular Weight
882.000000
Exact Mass
881.411017
InChI
InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1
InChIKey
MODVSQKJJIBWPZ-VLLPJHQWSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
12
Fraction Csp3
0.63
Rotatable bonds
10
H-bond acceptors
15
H-bond donors
3
Molar refractivity
221.04
TPSA
201.51

LogP / Solubility

WLOGP
4.56
MLOGP
4.1
XLogP3
3.3
Consensus LogP
3.99
Log S (ESOL)
-7.67
Class (ESOL)
Insoluble
Log S (Ali)
-10.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.86

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
10

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