23-hydroxy budesonide

ID: ALA3542193

Chembl Id: CHEMBL3542193

PubChem CID: 118753367

Max Phase: Preclinical

Molecular Formula: C25H34O7

Molecular Weight: 446.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(O)C1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1

Standard InChI:  InChI=1S/C25H34O7/c1-4-17(28)22-31-20-10-16-15-6-5-13-9-14(27)7-8-23(13,2)21(15)18(29)11-24(16,3)25(20,32-22)19(30)12-26/h7-9,15-18,20-22,26,28-29H,4-6,10-12H2,1-3H3/t15-,16-,17?,18-,20+,21+,22?,23-,24-,25+/m0/s1

Standard InChI Key:  OBFKEHNWUXWRPI-BZGQYQIDSA-N

Alternative Forms

1. Parent:

   

   ALA3542193

   ---

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

Calculated Properties

Molecular Weight: 446.54

Molecular Weight (Monoisotopic): 446.2305

AlogP: 1.69

#Rotatable Bonds: 4

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.26

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: 2.46

References

1. Moore CD, Roberts JK, Orton CR, Murai T, Fidler TP, Reilly CA, Ward RM, Yost GS..  (2013)  Metabolic pathways of inhaled glucocorticoids by the CYP3A enzymes.,  41  (2): [PMID:23143891] [10.1124/dmd.112.046318]

Source

Source(1):

• Scientific Literature