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CAS 865-21-4 VINBLASTINE molecular structure lightbox
CAS RN: 865-21-4

VINBLASTINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260416 5mg / 20mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS865-21-4
  • Purity/Analytical Methods: >99.0%
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865-21-4 / methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Standard CAS: 865-21-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
865-21-4
Multi CAS
Yes
Molecular Formula
C46H58N4O9
Molecular Weight
811.000000
Exact Mass
810.420379
InChI
InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
InChIKey
JXLYSJRDGCGARV-CFWMRBGOSA-N

Physical Properties

Melting Point
211-216 °C
Appearance
Solvated needles from methanol

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
15
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
3
Molar refractivity
220.43
TPSA
154.1

LogP / Solubility

WLOGP
3.99
MLOGP
3.59
XLogP3
3.7
Consensus LogP
3.76
Log S (ESOL)
-7.11
Class (ESOL)
Insoluble
Log S (Ali)
-9.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.08
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)
-4.83

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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