ID: ALA276625

Max Phase: Preclinical

Molecular Formula: C17H18O6

Molecular Weight: 318.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O

Standard InChI:  InChI=1S/C17H18O6/c1-20-13-6-5-10(7-12(13)18)16(19)11-8-14(21-2)17(23-4)15(9-11)22-3/h5-9,18H,1-4H3

Standard InChI Key:  HSLFWBPRHXGUAN-UHFFFAOYSA-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: 318.33

Molecular Weight (Monoisotopic): 318.1103

AlogP: 2.66

#Rotatable Bonds: 6

Polar Surface Area: 74.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.32

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: 0.33

References

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Source

Source(1):

• Scientific Literature