ID: ALA3391768

Max Phase: Preclinical

Molecular Formula: C19H32O4

Molecular Weight: 324.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C19H32O4/c1-18-7-5-11(20)9-10(18)3-4-12-13(18)6-8-19(2)14(12)15(21)16(22)17(19)23/h10-17,20-23H,3-9H2,1-2H3/t10-,11+,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1

Standard InChI Key:  ZJJZXQPBUPEDOI-IMSMLDOTSA-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: 324.46

Molecular Weight (Monoisotopic): 324.2301

AlogP: 1.69

#Rotatable Bonds: 0

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.01

CX Basic pKa:

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: 2.63

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays