ID: ALA4449997

Max Phase: Preclinical

Molecular Formula: C14H18O4

Molecular Weight: 250.29

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1C(=O)O[C@H]2C3=CC(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C14H18O4/c1-7-9-3-4-14(2)10(12(9)18-13(7)17)5-8(15)6-11(14)16/h5,7,9,11-12,16H,3-4,6H2,1-2H3/t7-,9-,11+,12+,14+/m0/s1

Standard InChI Key:  VPRQMRXRWUYDQB-IXPLJYKUSA-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: 250.29

Molecular Weight (Monoisotopic): 250.1205

AlogP: 1.22

#Rotatable Bonds: 0

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: 3.19

References

1. Wang J, Su S, Zhang S, Zhai S, Sheng R, Wu W, Guo R..  (2019)  Structure-activity relationship and synthetic methodologies of α-santonin derivatives with diverse bioactivities: A mini-review.,  175  [PMID:31082765] [10.1016/j.ejmech.2019.04.066]

Source

Source(1):

• Scientific Literature