ID: ALA1630009

Max Phase: Preclinical

Molecular Formula: C14H20O3

Molecular Weight: 236.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](O)[C@H](O)C#CC#CC(O)C1CCCCC1

Standard InChI:  InChI=1S/C14H20O3/c1-11(15)13(16)9-5-6-10-14(17)12-7-3-2-4-8-12/h11-17H,2-4,7-8H2,1H3/t11-,13+,14?/m0/s1

Standard InChI Key:  VWVPPMSTTCVFIG-MKDGSZCOSA-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: 236.31

Molecular Weight (Monoisotopic): 236.1412

AlogP: 0.68

#Rotatable Bonds: 2

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.41

CX Basic pKa:

CX LogP: 1.70

CX LogD: 1.70

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.62

Np Likeness Score: 1.53

References

1. Shin D, Yang JE, Lee SB, Nho CW..  (2010)  SAR studies of gymnasterkoreayne derivatives with cancer chemopreventive activities.,  20  (24): [PMID:21050753] [10.1016/j.bmcl.2010.07.066]

Source

Source(1):

• Scientific Literature