CAS RN: 71486-22-1

Vinorelbine

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Batchno.20251014 100mg In stock Shanghai Inquiry
Batchno.20260113 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS71486-22-1
  • Purity/Analytical Methods: >99.0%
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71486-22-1 / methyl 11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-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: 71486-22-1 Multi CAS: Yes

Basic Information

CAS
71486-22-1
Multi CAS
Yes
Molecular Formula
C45H54N4O8
Molecular Weight
778.900000
Exact Mass
778.394165
InChI
InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3
InChIKey
GBABOYUKABKIAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
15
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
2
Molar refractivity
214.08
TPSA
133.87

LogP / Solubility

WLOGP
4.75
MLOGP
4.25
XLogP3
3.6
Consensus LogP
4.2
Log S (ESOL)
-7.4
Class (ESOL)
Insoluble
Log S (Ali)
-9.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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