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CAS 1383572-19-7 [2H9]-Cabazitaxel molecular structure lightbox
CAS RN: 1383572-19-7

[2H9]-Cabazitaxel

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251114 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1383572-19-7
  • Purity/Analytical Methods: >99.0%
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1383572-19-7 / [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 1383572-19-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1383572-19-7
Multi CAS
No
Molecular Formula
C45H57NO14
Molecular Weight
845.000000
Exact Mass
844.434396
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])OC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)OC)(C(=O)[C@@H](C(=C2C)C3(C)C)OC)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1/i3D3,4D3,5D3
InChIKey
BMQGVNUXMIRLCK-MOAUBYJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
3
Molar refractivity
213.18
TPSA
202.45

LogP / Solubility

WLOGP
4.57
MLOGP
4.1
XLogP3
2.7
Consensus LogP
3.79
Log S (ESOL)
-7.39
Class (ESOL)
Insoluble
Log S (Ali)
-9.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.08
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)
-4.58

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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