ID: ALA226650

Max Phase: Preclinical

Molecular Formula: C12H17NO2

Molecular Weight: 207.27

Molecule Type: Small molecule

Representations

Synonyms (1): 2-Sec-Butylphenyl Methylcarbamate
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC(C)c1ccccc1OC(=O)NC

Standard InChI:  InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)

Standard InChI Key:  DIRFUJHNVNOBMY-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 207.27

Molecular Weight (Monoisotopic): 207.1259

AlogP: 2.92

#Rotatable Bonds: 3

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -0.34

References

1. Fujikawa M, Nakao K, Shimizu R, Akamatsu M..  (2007)  QSAR study on permeability of hydrophobic compounds with artificial membranes.,  15  (11): [PMID:17418579] [10.1016/j.bmc.2007.03.040]

2. Akamatsu M..  (2011)  Importance of physicochemical properties for the design of new pesticides.,  59  (7): [PMID:20879794] [10.1021/jf102525e]

3. Yokoyama A, Ohtsu K, Iwafune T, Nagai T, Ishihara S, Kobara Y, Horio T, Endo S.  (2009)  A useful new insecticide bioassay using first-instar larvae of a net-spinning caddisfly, Cheumatopsyche brevilineata (Trichoptera: Hydropsychidae),  34  (1): [10.1584/jpestics.G08-26]

4. Yokoyama A, Ohtsu K, Iwafune T, Nagai T, Ishihara S, Kobara Y, Horio T, Endo S.  (2009)  Sensitivity difference to insecticides of a riverine caddisfly, Cheumatopsyche brevilineata (Trichoptera: Hydropsychidae), depending on the larval stages and strains,  34  (1): [10.1584/jpestics.G08-32]

5. ENDO S, TSURUMACHI M.  (2000)  Insecticide Resistance and Insensitive Acetylcholinesterase in Small Brown Planthopper, Laodelphax striatellus,  25  (4): [10.1584/jpestics.25.395]

6. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1991)  Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates,  16  (1): [10.1584/jpestics.16.9]

7. IC50 data for the L-type calcium channel extracted from a set of literature articles, 

Source

Source(1):

• Scientific Literature