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CAS 219757-90-1 SULAMSEROD molecular structure lightbox
CAS RN: 219757-90-1

SULAMSEROD

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250203 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS219757-90-1
  • Purity/Analytical Methods: >99.0%
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219757-90-1 / N-[2-[4-[3-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-oxopropyl]piperidin-1-yl]ethyl]methanesulfonamide

Standard CAS: 219757-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219757-90-1
Multi CAS
No
Molecular Formula
C19H28ClN3O5S
Molecular Weight
446.000000
Exact Mass
445.143820
SMILES
CS(=O)(=O)NCCN1CCC(CC1)CCC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl
InChI
InChI=1S/C19H28ClN3O5S/c1-29(25,26)22-6-9-23-7-4-13(5-8-23)2-3-16(24)14-12-15(20)17(21)19-18(14)27-10-11-28-19/h12-13,22H,2-11,21H2,1H3
InChIKey
NBUGBCTWXCXBQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
112.43
TPSA
110.96

LogP / Solubility

WLOGP
1.92
MLOGP
1.72
XLogP3
1.4
Consensus LogP
1.68
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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)
-4.08

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
2.5

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