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CAS 1216739-35-3 Bumetanide-d5 molecular structure lightbox
CAS RN: 1216739-35-3

Bumetanide-d5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260115 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1216739-35-3
  • Purity/Analytical Methods: >99.0%
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1216739-35-3 / 3-(butylamino)-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid

Standard CAS: 1216739-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1216739-35-3
Multi CAS
No
Molecular Formula
C17H20N2O5S
Molecular Weight
369.400000
Exact Mass
369.140677
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)NCCCC)[2H])[2H]
InChI
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)/i4D,5D,6D,7D,8D
InChIKey
MAEIEVLCKWDQJH-UPKDRLQUSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
94.69
TPSA
118.72

LogP / Solubility

WLOGP
3.04
MLOGP
2.69
XLogP3
2.8
Consensus LogP
2.84
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
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
Yes
Log Kp (skin permeation)
-2.79

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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