CAS RN: 24691-80-3
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS24691-80-3
- Purity/Analytical Methods: >99.0%
24691-80-3 / 2-methyl-N-phenylfuran-3-carboxamide
Basic Information
CAS
24691-80-3
Multi CAS
No
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
SMILES
CC1=C(C=CO1)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)
InChIKey
JFSPBVWPKOEZCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.84
TPSA
42.24
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
2.2
Consensus LogP
2.51
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
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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![CAS 24694-79-9 5-Acetoxy-4-[[(2,3-dimethyloxiran-2-yl)carbonyl]oxy]-2,3,3a,4,5,8,9,11a-octahydro-10-methyl-3-methylene-2-oxocyclodeca[b]furan-6-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/24694-79-9.gif)
