ID: ALA13112

Max Phase: Preclinical

Molecular Formula: C13H17NO3

Molecular Weight: 235.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CC(C)(C)[N+]([O-])=C2

Standard InChI:  InChI=1S/C13H17NO3/c1-13(2)7-9-5-11(16-3)12(17-4)6-10(9)8-14(13)15/h5-6,8H,7H2,1-4H3

Standard InChI Key:  GCRKEHSDKAOUCX-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: 235.28

Molecular Weight (Monoisotopic): 235.1208

AlogP: 1.97

#Rotatable Bonds: 2

Polar Surface Area: 44.53

Molecular Species: ACID

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.68

CX Basic pKa:

CX LogP: -1.07

CX LogD: 0.95

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: 0.83

References

1. Bernotas RC, Thomas CE, Carr AA, Nieduzak TR, Adams G, Ohlweiler DF, Hay DA.  (1996)  Synthesis and radical scavenging activity of 3,3-dialkyl-3,4-dihydro-isoquinoline 2-oxides,  6  (10): [10.1016/0960-894X(96)00181-3]

Source

Source(1):

• Scientific Literature