ID: ALA254809

Max Phase: Preclinical

Molecular Formula: C15H18O5

Molecular Weight: 278.30

Molecule Type: Small molecule

Representations

Synonyms (1): pavietin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[C@@H](CO)COc1cc2c(C)cc(=O)oc2cc1O

Standard InChI:  InChI=1S/C15H18O5/c1-3-10(7-16)8-19-14-5-11-9(2)4-15(18)20-13(11)6-12(14)17/h4-6,10,16-17H,3,7-8H2,1-2H3/t10-/m0/s1

Standard InChI Key:  TWRDEZTXYNRWDN-JTQLQIEISA-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: 278.30

Molecular Weight (Monoisotopic): 278.1154

AlogP: 2.20

#Rotatable Bonds: 5

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.21

CX Basic pKa:

CX LogP: 1.92

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: 0.88

References

1. Curir P, Galeotti F, Dolci M, Barile E, Lanzotti V..  (2007)  Pavietin, a coumarin from Aesculus pavia with antifungal activity.,  70  (10): [PMID:17914881] [10.1021/np070295v]

Source

Source(1):

• Scientific Literature