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CAS 18181-99-2 MetopiMazine Sulfoxide molecular structure lightbox
CAS RN: 18181-99-2

MetopiMazine Sulfoxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260221 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS18181-99-2
  • Purity/Analytical Methods: >99.0%
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18181-99-2 / 1-[3-(2-methylsulfonyl-5-oxophenothiazin-10-yl)propyl]piperidine-4-carboxamide

Standard CAS: 18181-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18181-99-2
Multi CAS
No
Molecular Formula
C22H27N3O4S2
Molecular Weight
461.600000
Exact Mass
461.144299
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N
InChI
InChI=1S/C22H27N3O4S2/c1-31(28,29)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)30(21)27)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
InChIKey
LYAXSKWQPPYTPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
120.65
TPSA
100.78

LogP / Solubility

WLOGP
2.3
MLOGP
2.05
XLogP3
1.8
Consensus LogP
2.05
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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