ID: ALA3104962

Max Phase: Preclinical

Molecular Formula: C25H38O

Molecular Weight: 354.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCC(CC=C)(CC=C)c1ccc(CCCCCCCCC)cc1O

Standard InChI:  InChI=1S/C25H38O/c1-5-9-10-11-12-13-14-15-22-16-17-23(24(26)21-22)25(18-6-2,19-7-3)20-8-4/h6-8,16-17,21,26H,2-5,9-15,18-20H2,1H3

Standard InChI Key:  KQGCECAJFLDXBC-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 354.58

Molecular Weight (Monoisotopic): 354.2923

AlogP: 7.65

#Rotatable Bonds: 15

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.61

CX Basic pKa:

CX LogP: 9.04

CX LogD: 9.04

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.25

Np Likeness Score: 0.67

References

1. Jaivel N, Uvarani C, Rajesh R, Velmurugan D, Marimuthu P..  (2014)  Natural occurrence of organofluorine and other constituents from Streptomyces sp. TC1.,  77  (1): [PMID:24387661] [10.1021/np400360h]

Source

Source(1):

• Scientific Literature