delta6-budesonide

ID: ALA3542373

Cas Number: 109458-75-5

PubChem CID: 91810598

Max Phase: Preclinical

Molecular Formula: C25H32O6

Molecular Weight: 428.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1O[C@@H]2C[C@H]3[C@@H]4C=CC5=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/C25H32O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h6-10,16-18,20-22,26,28H,4-5,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1

Standard InChI Key:  OFBFHEDLHIWDQX-KWVAZRHASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3542373

   delta6-Budesonide

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: 428.53

Molecular Weight (Monoisotopic): 428.2199

AlogP: 2.49

#Rotatable Bonds: 4

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.75

CX Basic pKa: ┄

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.71

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