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CAS 67829-76-9 AKOS B013885 molecular structure lightbox
CAS RN: 67829-76-9

AKOS B013885

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260307 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS67829-76-9
  • Purity/Analytical Methods: >99.0%
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67829-76-9 / 2-(2-chlorophenoxy)butanoic acid

Standard CAS: 67829-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
67829-76-9
Multi CAS
No
Molecular Formula
C10H11CLO3
Molecular Weight
214.640000
Exact Mass
214.039672
InChI
InChI=1S/C10H11ClO3/c1-2-8(10(12)13)14-9-6-4-3-5-7(9)11/h3-6,8H,2H2,1H3,(H,12,13)
InChIKey
COHQCOPPYROAKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.79
TPSA
46.53

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
3
Consensus LogP
2.62
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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