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CAS 643727-55-3 H100 molecular structure lightbox
CAS RN: 643727-55-3

H100

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250119 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS643727-55-3
  • Purity/Analytical Methods: >99.0%
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643727-55-3 / 4-(4-methoxyphenoxy)-3-pyrrol-1-yl-5-sulfamoylbenzoic acid

Standard CAS: 643727-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
643727-55-3
Multi CAS
No
Molecular Formula
C18H16N2O6S
Molecular Weight
388.400000
Exact Mass
388.072907
InChI
InChI=1S/C18H16N2O6S/c1-25-13-4-6-14(7-5-13)26-17-15(20-8-2-3-9-20)10-12(18(21)22)11-16(17)27(19,23)24/h2-11H,1H3,(H,21,22)(H2,19,23,24)
InChIKey
XMITYVYFZBWPCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
97.17
TPSA
120.85

LogP / Solubility

WLOGP
2.62
MLOGP
2.33
XLogP3
1.9
Consensus LogP
2.28
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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