ID: ALA2229154

Max Phase: Preclinical

Molecular Formula: C24H30O5

Molecular Weight: 398.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)c4ccccc4OCC)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C24H30O5/c1-5-27-20-9-7-6-8-16(20)23(26)28-14(2)10-11-18-19-12-17-15(3)22(25)29-21(17)13-24(18,19)4/h6-9,14,17-19,21H,3,5,10-13H2,1-2,4H3/t14?,17-,18?,19+,21-,24-/m1/s1

Standard InChI Key:  QYGSTIIGVYHDNH-CBCUOUHFSA-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: 398.50

Molecular Weight (Monoisotopic): 398.2093

AlogP: 4.55

#Rotatable Bonds: 7

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: 1.62

References

1. Feng JT, Wang H, Ren SX, He J, Liu Y, Zhang X..  (2012)  Synthesis and antifungal activities of carabrol ester derivatives.,  60  (15): [PMID:22443262] [10.1021/jf205123d]

Source

Source(1):

• Scientific Literature