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CAS 351344-10-0 Methyllycaconitine (citrate) molecular structure lightbox
CAS RN: 351344-10-0

Methyllycaconitine (citrate)

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260216 10mg In stock Shanghai Inquiry
Batchno.20260305 5mg In stock Shanghai, Guangdong Inquiry
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Batchno.20260629 1mg In stock Shanghai Inquiry
Batchno.20250521 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS351344-10-0
  • Purity/Analytical Methods: >99.0%
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351344-10-0 / [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,2,3-tricarboxylic acid

Standard CAS: 351344-10-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
351344-10-0
Multi CAS
Yes
Molecular Formula
C43H58N2O17
Molecular Weight
874.900000
Exact Mass
874.373548
InChI
InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+;/m0./s1
InChIKey
INBLZNJHDLEWPS-OULUNZSJSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
14
H-bond acceptors
15
H-bond donors
6
Molar refractivity
211.51
TPSA
276.43

LogP / Solubility

WLOGP
0.79
MLOGP
0.77
XLogP3
0.79
Consensus LogP
0.78
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.5

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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