ID: ALA446064

Max Phase: Preclinical

Molecular Formula: C20H30O2

Molecular Weight: 302.46

Molecule Type: Small molecule

Representations

Synonyms (1): Totaradiol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C

Standard InChI:  InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1

Standard InChI Key:  NORGIWDZGWMMGU-ABSDTBQOSA-N

Molecule Features

Natural Product: Yes

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: 302.46

Molecular Weight (Monoisotopic): 302.2246

AlogP: 4.52

#Rotatable Bonds: 1

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: 10.77

CX Basic pKa:

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 2.56

References

1. Kubo I, Muroi H, Himejima M..  (1992)  Antibacterial activity of totarol and its potentiation.,  55  (10): [PMID:1453180] [10.1021/np50088a008]

Source

Source(1):

• Scientific Literature