ID: ALA5190493

Max Phase: Preclinical

Molecular Formula: C15H19NO2

Molecular Weight: 245.32

Representations

Canonical SMILES:  C[C@@H]1C(=O)c2[nH]cc(CO)c2C2=CC(C)(C)C[C@@H]21

Standard InChI:  InChI=1S/C15H19NO2/c1-8-10-4-15(2,3)5-11(10)12-9(7-17)6-16-13(12)14(8)18/h5-6,8,10,16-17H,4,7H2,1-3H3/t8-,10+/m0/s1

Standard InChI Key:  RLJIBZUVXXXXGI-WCBMZHEXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 245.32

Molecular Weight (Monoisotopic): 245.1416

AlogP: 2.77

#Rotatable Bonds: 1

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.38

CX Basic pKa:

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: 1.47

References

1. Schrey H, Scheele T, Ulonska C, Nedder DL, Neudecker T, Spiteller P, Stadler M..  (2022)  Alliacane-Type Secondary Metabolites from Submerged Cultures of the Basidiomycete Clitocybe nebularis.,  85  (10.0): [PMID:36130285] [10.1021/acs.jnatprod.2c00554]

Source

Source(1):

• Scientific Literature