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CAS 2786-08-5 dibenzothiophene-4-carboxylic acid molecular structure lightbox
CAS RN: 2786-08-5

dibenzothiophene-4-carboxylic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250228 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2786-08-5
  • Purity/Analytical Methods: >99.0%
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2786-08-5 / dibenzothiophene-4-carboxylic acid

Standard CAS: 2786-08-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2786-08-5
Multi CAS
Yes
Molecular Formula
C13H8O2S
Molecular Weight
228.270000
Exact Mass
228.024501
InChI
InChI=1S/C13H8O2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15)
InChIKey
WHDBZUDFOQNASQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
13
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.29
TPSA
37.3

LogP / Solubility

WLOGP
3.75
MLOGP
3.31
XLogP3
3.8
Consensus LogP
3.62
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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