ID: ALA3349294

Max Phase: Preclinical

Molecular Formula: C18H26NO3+

Molecular Weight: 304.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2

Standard InChI:  InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16-,17-/m0/s1

Standard InChI Key:  PIPAJLPNWZMYQA-YVSFHVDLSA-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: 304.41

Molecular Weight (Monoisotopic): 304.1907

AlogP: 2.08

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.59

CX LogD: -2.59

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: 0.87

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays