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CAS 74611-28-2 METHIOTHEPIN MESYLATE SEROTININ 5-HT(1) ANT molecular structure lightbox
CAS RN: 74611-28-2

METHIOTHEPIN MESYLATE SEROTININ 5-HT(1) ANT

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260228 10mg In stock Shanghai, Shandong Inquiry
Batchno.20250407 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS74611-28-2
  • Purity/Analytical Methods: >99.0%
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74611-28-2 / methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Standard CAS: 74611-28-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74611-28-2
Multi CAS
Yes
Molecular Formula
C21H28N2O3S3
Molecular Weight
452.700000
Exact Mass
452.126206
InChI
InChI=1S/C20H24N2S2.CH4O3S/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;1-5(2,3)4/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4)
InChIKey
CZMDZGZYKOGLJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
121.78
TPSA
60.85

LogP / Solubility

WLOGP
3.91
MLOGP
3.47
XLogP3
3.91
Consensus LogP
3.76
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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