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CAS 123482-23-5 Zatosetron Maleate molecular structure lightbox
CAS RN: 123482-23-5

Zatosetron Maleate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251218 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS123482-23-5
  • Purity/Analytical Methods: >99.0%
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123482-23-5 / (Z)-but-2-enedioic acid;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide

Standard CAS: 123482-23-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123482-23-5
Multi CAS
No
Molecular Formula
C23H29ClN2O6
Molecular Weight
464.900000
Exact Mass
464.171414
SMILES
CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)C.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C19H25ClN2O2.C4H4O4/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3;5-3(6)1-2-4(7)8/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13?,14-,15+;
InChIKey
HAFQATMFFHYNPN-BSLJCGBVSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
119.34
TPSA
116.17

LogP / Solubility

WLOGP
3.12
MLOGP
2.78
XLogP3
3.12
Consensus LogP
3.01
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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