ID: ALA500553

Max Phase: Preclinical

Molecular Formula: C19H22O4

Molecular Weight: 314.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2ccc(=O)oc2cc1O/C=C(\C)CCC=C(C)C

Standard InChI:  InChI=1S/C19H22O4/c1-13(2)6-5-7-14(3)12-22-18-11-16-15(10-17(18)21-4)8-9-19(20)23-16/h6,8-12H,5,7H2,1-4H3/b14-12+

Standard InChI Key:  HYCZYAITNYAQTL-WYMLVPIESA-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: 314.38

Molecular Weight (Monoisotopic): 314.1518

AlogP: 4.83

#Rotatable Bonds: 6

Polar Surface Area: 48.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: 1.76

References

1. Torres R, Monache FD, Bettolo GBM, Cassels BK.  (1979)  Coumarins and Cinnamic Acid From Gymnophyton Isatidicarpum,  42  (5): [10.1021/np50005a016]

Source

Source(1):

• Scientific Literature