SID99360584

ID: ALA1897695

Chembl Id: CHEMBL1897695

Cas Number: 54835-75-5

PubChem CID: 122734

Max Phase: Preclinical

Molecular Formula: C16H22O5

Molecular Weight: 294.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(=O)c1c(OC)oc(C=O)cc1=O

Standard InChI:  InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-14(19)10-12(11-17)21-16(15)20-2/h10-11H,3-9H2,1-2H3

Standard InChI Key:  YTVPBUCDNKECDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1897695

   Phacidin

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

Calculated Properties

Molecular Weight: 294.35

Molecular Weight (Monoisotopic): 294.1467

AlogP: 3.39

#Rotatable Bonds: 10

Polar Surface Area: 73.58

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.38

Np Likeness Score: 0.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays