ID: ALA2229157

Max Phase: Preclinical

Molecular Formula: C25H32O4

Molecular Weight: 396.53

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H32O4/c1-14(2)17-7-9-18(10-8-17)24(27)28-15(3)6-11-20-21-12-19-16(4)23(26)29-22(19)13-25(20,21)5/h7-10,14-15,19-22H,4,6,11-13H2,1-3,5H3/t15?,19-,20?,21+,22-,25-/m1/s1

Standard InChI Key:  QOSOQRIBJMPGGC-VMTDGNHTSA-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: 396.53

Molecular Weight (Monoisotopic): 396.2301

AlogP: 5.28

#Rotatable Bonds: 6

Polar Surface Area: 52.60

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: 1.90

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