ID: ALA4641983

Max Phase: Preclinical

Molecular Formula: C15H22O2

Molecular Weight: 234.34

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C1=C/CC[C@@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O

Standard InChI:  InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6-/t13-,15-/m1/s1

Standard InChI Key:  UXYYOHOTPOQJPD-JSNAJDLHSA-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: 234.34

Molecular Weight (Monoisotopic): 234.1620

AlogP: 3.43

#Rotatable Bonds: 0

Polar Surface Area: 29.60

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: 3.14

References

1. Tan YP, Savchenko AI, Agnew-Francis KA, Boyle GM, Bernhardt PV, Fraser JA, Williams CM..  (2020)  Kalparinol, a Salvialane (Isodaucane) Sesquiterpenoid Derived from Native Australian Dysphania Species That Suggests a Putative Biogenetic Link to Zerumbone.,  83  (5): [PMID:32302147] [10.1021/acs.jnatprod.9b01039]

Source

Source(1):

• Scientific Literature