ID: ALA4633658

Max Phase: Preclinical

Molecular Formula: C15H16O3

Molecular Weight: 244.29

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(cc1O)C1=C(CC[C@H]2C)C(=O)OC1

Standard InChI:  InChI=1S/C15H16O3/c1-8-3-4-10-13(7-18-15(10)17)12-6-14(16)9(2)5-11(8)12/h5-6,8,16H,3-4,7H2,1-2H3/t8-/m1/s1

Standard InChI Key:  NSLDMERBYCKYNH-MRVPVSSYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 244.29

Molecular Weight (Monoisotopic): 244.1099

AlogP: 2.91

#Rotatable Bonds: 0

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.95

CX Basic pKa:

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: 1.77

References

1. Wang M, Du JX, Hui-Xiang Y, Dai Q, Liu YP, He J, Wang Y, Li ZH, Feng T, Liu JK..  (2020)  Sesquiterpenoids from Cultures of the Basidiomycetes Irpex lacteus.,  83  (5): [PMID:32315183] [10.1021/acs.jnatprod.9b01177]

Source

Source(1):

• Scientific Literature