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CAS 72156-70-8 METHACETIN-METHOXY-13C molecular structure lightbox
CAS RN: 72156-70-8

METHACETIN-METHOXY-13C

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Batchno.20250324 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS72156-70-8
  • Purity/Analytical Methods: >99.0%
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72156-70-8 / N-(4-methoxyphenyl)acetamide

Standard CAS: 72156-70-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72156-70-8
Multi CAS
Yes
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
InChI
InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)/i2+1
InChIKey
XVAIDCNLVLTVFM-VQEHIDDOSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.3
TPSA
38.33

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
1.1
Consensus LogP
1.4
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately 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)
-2.55

Drug-likeness / Medicinal Chemistry

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

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