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CAS 115852-48-7 Fenoxanil molecular structure lightbox
CAS RN: 115852-48-7

Fenoxanil

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Batchno.20251020 100mg In stock Inquiry
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  • Product code: starshine_CAS115852-48-7
  • Purity/Analytical Methods: >99.0%
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115852-48-7 / N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide

Fenoxanil | VES28A6VJ5 | NNF-9425

Standard CAS: 115852-48-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115852-48-7
Multi CAS
Yes
Molecular Formula
C15H18Cl2N2O2
Molecular Weight
329.200000
Exact Mass
328.074533
SMILES
CC(C)C(C)(C#N)NC(=O)C(C)OC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)
InChIKey
IUOKJNROJISWRO-UHFFFAOYSA-N
Synonyms
Fenoxanil VES28A6VJ5 NNF-9425 AC-382042 AC-901216

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.55
TPSA
62.12

LogP / Solubility

WLOGP
3.82
MLOGP
3.37
XLogP3
4.5
Consensus LogP
3.9
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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