ID: ALA32082

Max Phase: Preclinical

Molecular Formula: C12H13NO2

Molecular Weight: 203.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])[C@@H]1CC=CC[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C12H13NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2/t11-,12+/m0/s1

Standard InChI Key:  UXWVJBRZRRCUHU-NWDGAFQWSA-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: 203.24

Molecular Weight (Monoisotopic): 203.0946

AlogP: 2.77

#Rotatable Bonds: 2

Polar Surface Area: 43.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.31

CX Basic pKa:

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.42

Np Likeness Score: -0.31

References

1. Young DH, Tice CM, Michelotti EL, Roemmele RC, Slawecki RA, Rubio FM, Rolling JA..  (2001)  Structure-activity relationships of phenylcyclohexene and biphenyl antitubulin compounds against plant and mammalian cells.,  11  (11): [PMID:11378362] [10.1016/s0960-894x(01)00246-3]

Source

Source(1):

• Scientific Literature