ID: ALA4740545

Max Phase: Preclinical

Molecular Formula: C12H22O2

Molecular Weight: 198.31

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C12H22O2/c1-9-4-3-6-11(2)7-5-10(13)8-12(9,11)14/h9-10,13-14H,3-8H2,1-2H3/t9-,10+,11-,12-/m0/s1

Standard InChI Key:  IXGGFESKYQRXCW-USZNOCQGSA-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: 198.31

Molecular Weight (Monoisotopic): 198.1620

AlogP: 2.09

#Rotatable Bonds: 0

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.63

Np Likeness Score: 2.88

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