ID: ALA4169001

Max Phase: Preclinical

Molecular Formula: C15H27NO3

Molecular Weight: 269.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CCC(C(C)(C)OC(=O)CN(C)CCO)CC1

Standard InChI:  InChI=1S/C15H27NO3/c1-12-5-7-13(8-6-12)15(2,3)19-14(18)11-16(4)9-10-17/h5,13,17H,6-11H2,1-4H3

Standard InChI Key:  IWEROPQAJZUUCF-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: 269.38

Molecular Weight (Monoisotopic): 269.1991

AlogP: 1.98

#Rotatable Bonds: 6

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.34

CX LogP: 1.82

CX LogD: 1.78

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: 0.69

References

1. Zhu W, Liu X, Wang Y, Tong Y, Hu Y..  (2018)  Discovery of a novel series of α-terpineol derivatives as promising anti-asthmatic agents: Their design, synthesis, and biological evaluation.,  143  [PMID:29202404] [10.1016/j.ejmech.2017.07.068]

Source

Source(1):

• Scientific Literature