NORETHINDRONE ACETATE

ID: ALA5306865

Chembl Id: CHEMBL5306865

Max Phase: Preclinical

Molecular Formula: C22H28O3

Molecular Weight: 340.46

Names and Identifiers

Canonical SMILES:  C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C

Standard InChI:  InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3

Standard InChI Key:  IMONTRJLAWHYGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5306865

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 340.46

Molecular Weight (Monoisotopic): 340.2038

AlogP: 4.06

#Rotatable Bonds: 1

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: 1.97

References

1. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL..  (2019)  Mapping human microbiome drug metabolism by gut bacteria and their genes.,  570  (7762): [PMID:31158845] [10.1038/s41586-019-1291-3]

Source

Source(1):

• Zimmerman Lab Biotransformation data Dec 2023