ID: ALA2229146

Max Phase: Preclinical

Molecular Formula: C22H25IO4

Molecular Weight: 480.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)c4ccc(I)cc4)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C22H25IO4/c1-12(26-21(25)14-5-7-15(23)8-6-14)4-9-17-18-10-16-13(2)20(24)27-19(16)11-22(17,18)3/h5-8,12,16-19H,2,4,9-11H2,1,3H3/t12?,16-,17?,18+,19-,22-/m1/s1

Standard InChI Key:  XGDMBRRQKGSEFG-VPTZSQRWSA-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: 480.34

Molecular Weight (Monoisotopic): 480.0798

AlogP: 4.76

#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: 5.67

CX LogD: 5.67

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: 1.81

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