ID: ALA367866

Max Phase: Preclinical

Molecular Formula: C18H18O3

Molecular Weight: 282.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=O)c2ccccc2C2=C1CCC1(CCCCC1)O2

Standard InChI:  InChI=1S/C18H18O3/c19-15-12-6-2-3-7-13(12)17-14(16(15)20)8-11-18(21-17)9-4-1-5-10-18/h2-3,6-7H,1,4-5,8-11H2

Standard InChI Key:  PWXKORUKODHKFT-UHFFFAOYSA-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: 282.34

Molecular Weight (Monoisotopic): 282.1256

AlogP: 3.68

#Rotatable Bonds: 0

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: 0.95

References

1. Schaffner-Sabba K, Schmidt-Ruppin KH, Wehrli W, Schuerch AR, Wasley JW..  (1984)  beta-Lapachone: synthesis of derivatives and activities in tumor models.,  27  (8): [PMID:6205152] [10.1021/jm00374a010]

Source

Source(1):

• Scientific Literature