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CAS 4168-17-6 CATHARANTHINE TARTRATE molecular structure lightbox
CAS RN: 4168-17-6

CATHARANTHINE TARTRATE

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6 package records5 with current stock2 grade groups
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Batchno.20260609 100mg In stock Inquiry
Batchno.20250731 1g In stock Inquiry
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  • Product code: starshine_CAS4168-17-6
  • Purity/Analytical Methods: >99.0%
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4168-17-6 / 2,3-dihydroxybutanedioic acid;methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

Standard CAS: 4168-17-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4168-17-6
Multi CAS
Yes
Molecular Formula
C25H30N2O8
Molecular Weight
486.500000
Exact Mass
486.200216
InChI
InChI=1S/C21H24N2O2.C4H6O6/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;5-1(3(7)8)2(6)4(9)10/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,19+,21-;/m0./s1
InChIKey
JYBKPXVXYJDIFX-GYMDHWDQSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
9
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
5
Molar refractivity
124.82
TPSA
160.39

LogP / Solubility

WLOGP
1.05
MLOGP
0.96
XLogP3
1.05
Consensus LogP
1.02
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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