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CAS 189188-57-6 Tegaserod maleate molecular structure lightbox
CAS RN: 189188-57-6

Tegaserod maleate

  • Product code: SSC-088298
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 189188-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

189188-57-6 / (Z)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

Standard CAS: 189188-57-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
189188-57-6
Multi CAS
No
Molecular Formula
C20H27N5O5
Molecular Weight
417.500000
Exact Mass
417.201219
SMILES
CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-
InChIKey
CPDDZSSEAVLMRY-FEQFWAPWSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
5
Molar refractivity
116.01
TPSA
162.39

LogP / Solubility

WLOGP
2.32
MLOGP
2.06
XLogP3
2.32
Consensus LogP
2.23
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501

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