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CAS 1217854-24-4 [2H3]- Vincristine Sulfate molecular structure lightbox
CAS RN: 1217854-24-4

[2H3]- Vincristine Sulfate

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  • Product code: starshine_CAS1217854-24-4
  • Purity/Analytical Methods: >99.0%
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1217854-24-4 / methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(trideuteriomethoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid

Standard CAS: 1217854-24-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217854-24-4
Multi CAS
No
Molecular Formula
C46H58N4O14S
Molecular Weight
926.100000
Exact Mass
925.385854
SMILES
[2H]C([2H])([2H])OC(=O)[C@@]1(C[C@H]2C[C@](CN(C2)CCC3=C1NC4=CC=CC=C34)(CC)O)C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC.OS(=O)(=O)O
InChI
InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1/i5D3;
InChIKey
AQTQHPDCURKLKT-XHFXVLIGSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
15
Fraction Csp3
0.57
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
5
Molar refractivity
234.75
TPSA
245.77

LogP / Solubility

WLOGP
2.86
MLOGP
2.61
XLogP3
2.86
Consensus LogP
2.78
Log S (ESOL)
-7.01
Class (ESOL)
Insoluble
Log S (Ali)
-9.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9
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)
-6.32

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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