ID: ALA2229148

Max Phase: Preclinical

Molecular Formula: C23H28O4

Molecular Weight: 368.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)c4ccccc4C)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C23H28O4/c1-13-7-5-6-8-16(13)22(25)26-14(2)9-10-18-19-11-17-15(3)21(24)27-20(17)12-23(18,19)4/h5-8,14,17-20H,3,9-12H2,1-2,4H3/t14?,17-,18?,19+,20-,23-/m1/s1

Standard InChI Key:  WRINTERSPZHLQY-BCHCXDHJSA-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: 368.47

Molecular Weight (Monoisotopic): 368.1988

AlogP: 4.46

#Rotatable Bonds: 5

Polar Surface Area: 52.60

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: 1.85

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