ID: ALA4749255

Max Phase: Preclinical

Molecular Formula: C12H20O2

Molecular Weight: 196.29

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1C(=O)CC[C@@]2(C)CCCC[C@]12O

Standard InChI:  InChI=1S/C12H20O2/c1-9-10(13)5-8-11(2)6-3-4-7-12(9,11)14/h9,14H,3-8H2,1-2H3/t9-,11+,12-/m0/s1

Standard InChI Key:  QLBJXXLQVSEASQ-WCQGTBRESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 196.29

Molecular Weight (Monoisotopic): 196.1463

AlogP: 2.30

#Rotatable Bonds: 0

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.65

Np Likeness Score: 2.18

References

1. Ding L,Hertweck C.  (2020)  Oxygenated Geosmins and Plant-like Eudesmanes from a Bacterial Mangrove Endophyte.,  83  (7.0): [PMID:32558565] [10.1021/acs.jnatprod.0c00304]

Source

Source(1):

• Scientific Literature