ID: ALA2229149

Max Phase: Preclinical

Molecular Formula: C23H28O5

Molecular Weight: 384.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)c4ccccc4OC)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C23H28O5/c1-13(27-22(25)15-7-5-6-8-19(15)26-4)9-10-17-18-11-16-14(2)21(24)28-20(16)12-23(17,18)3/h5-8,13,16-18,20H,2,9-12H2,1,3-4H3/t13?,16-,17?,18+,20-,23-/m1/s1

Standard InChI Key:  VHKPUROPLTVANG-BVGDZRRESA-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: 384.47

Molecular Weight (Monoisotopic): 384.1937

AlogP: 4.16

#Rotatable Bonds: 6

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: 4.58

CX LogD: 4.58

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: 1.89

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