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CAS 81342-13-4 AMisulpride (hydrochloride) molecular structure lightbox
CAS RN: 81342-13-4

AMisulpride (hydrochloride)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250125 25mg / 100mg / 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS81342-13-4
  • Purity/Analytical Methods: >99.0%
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81342-13-4 / 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydrochloride

Standard CAS: 81342-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81342-13-4
Multi CAS
No
Molecular Formula
C17H28CLN3O4S
Molecular Weight
405.900000
Exact Mass
405.148905
InChI
InChI=1S/C17H27N3O4S.ClH/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3;/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21);1H
InChIKey
XFOYXFDTUMXXFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
104.98
TPSA
101.73

LogP / Solubility

WLOGP
1.71
MLOGP
1.53
XLogP3
1.71
Consensus LogP
1.65
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.98

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
3

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