ID: ALA2269868

Max Phase: Preclinical

Molecular Formula: C17H17F2NO2S

Molecular Weight: 337.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccsc1C1=NOC(C)(COCc2c(F)cccc2F)C1

Standard InChI:  InChI=1S/C17H17F2NO2S/c1-11-6-7-23-16(11)15-8-17(2,22-20-15)10-21-9-12-13(18)4-3-5-14(12)19/h3-7H,8-10H2,1-2H3

Standard InChI Key:  OPEJGICLTMWFNQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 337.39

Molecular Weight (Monoisotopic): 337.0948

AlogP: 4.43

#Rotatable Bonds: 5

Polar Surface Area: 30.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.25

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -0.75

References

1. Hwang IT, Kim HR, Jeon DJ, Hong KS, Song JH, Cho KY..  (2005)  5-(2,6-difluorobenzyl)oxymethyl-5-methyl-3-(3-methylthiophen-2-yl)- 1,2-isoxazoline as a useful rice herbicide.,  53  (22): [PMID:16248565] [10.1021/jf051284f]

Source

Source(1):

• Scientific Literature