ID: ALA367881

Max Phase: Preclinical

Molecular Formula: C18H16O7

Molecular Weight: 344.32

Molecule Type: Small molecule

Representations

Synonyms (2): (+)-Usnic acid | NSC-685596
Synonyms from Alternative Forms(2):

Canonical SMILES:  CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O

Standard InChI:  InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1

Standard InChI Key:  WEYVVCKOOFYHRW-SFHVURJKSA-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: 344.32

Molecular Weight (Monoisotopic): 344.0896

AlogP: 2.13

#Rotatable Bonds: 2

Polar Surface Area: 121.13

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.62

CX Basic pKa:

CX LogP: 1.88

CX LogD: -1.90

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: 1.98

References

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Source

Source(1):

• Scientific Literature