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CAS 5980-02-9 Vindolinine molecular structure lightbox
CAS RN: 5980-02-9

Vindolinine

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Batchno.20250327 1mg Out of stock Inquiry
  • Product code: starshine_CAS5980-02-9
  • Purity/Analytical Methods: >99.0%
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5980-02-9 / methyl 20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate

Standard CAS: 5980-02-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5980-02-9
Multi CAS
Yes
Molecular Formula
C21H24N2O2
Molecular Weight
336.400000
Exact Mass
336.183778
InChI
InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1
InChIKey
JSLDLCGKZDUQSH-SBDPWIONSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.31
TPSA
41.57

LogP / Solubility

WLOGP
2.56
MLOGP
2.27
XLogP3
2.9
Consensus LogP
2.58
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10

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