ID: ALA5287808

Max Phase: Preclinical

Molecular Formula: C16H16O5

Molecular Weight: 288.30

Representations

Canonical SMILES:  COc1cc2c(c(OC)c1O)-c1c(ccc(O)c1O)CC2

Standard InChI:  InChI=1S/C16H16O5/c1-20-11-7-9-4-3-8-5-6-10(17)14(18)12(8)13(9)16(21-2)15(11)19/h5-7,17-19H,3-4H2,1-2H3

Standard InChI Key:  YNUPETJQPYYIIW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 288.30

Molecular Weight (Monoisotopic): 288.0998

AlogP: 2.59

#Rotatable Bonds: 2

Polar Surface Area: 79.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.01

CX Basic pKa:

CX LogP: 2.96

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: 1.65

References

1. Tóth B, Hohmann J, Vasas A..  (2018)  Phenanthrenes: A Promising Group of Plant Secondary Metabolites.,  81  (3.0): [PMID:29280630] [10.1021/acs.jnatprod.7b00619]

Source

Source(1):

• Scientific Literature