ID: ALA5274216

Max Phase: Preclinical

Molecular Formula: C19H22O4

Molecular Weight: 314.38

Representations

Canonical SMILES:  C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C)(C)[C@@H](O)C3

Standard InChI:  InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(20)19(4,5)23-15(12)10-14(11)22-17(13)21/h6-8,10,16,20H,1,9H2,2-5H3/t16-/m0/s1

Standard InChI Key:  GXNOBSWJKBHASE-INIZCTEOSA-N

Molecule Features

Natural Product: Yes

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: 314.38

Molecular Weight (Monoisotopic): 314.1518

AlogP: 3.33

#Rotatable Bonds: 2

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.82

CX Basic pKa:

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: 2.31

References

1. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V..  (2020)  Natural and synthetic coumarins as antileishmanial agents: A review.,  203  [PMID:32668302] [10.1016/j.ejmech.2020.112514]

Source

Source(1):

• Scientific Literature