delta5-androstene-3,17-dione (delta5-ADD)

ID: ALA1743203

Chembl Id: CHEMBL1743203

Cas Number: 571-36-8

PubChem CID: 160531

Max Phase: Preclinical

Molecular Formula: C19H26O2

Molecular Weight: 286.42

Molecule Type: Small molecule

Names and Identifiers

Synonyms: delta5-ADD | Androst-5-ene-3,17-dione|5-Androstene-3,17-dione|5-Androsten-3,17-dione|571-36-8|5-Androstenedione|delta5-Androstene-3,17-dione|delta5-ADD|.DELTA.5-Androstene-3,17-dione|HEE11L5C3G|CHEBI:83865|Delta(5)-androstene-3,17-dione|.DELTA.5-Androsten-3,17-dione|NSC-12873|(8R,9S,10R,13S,14S)-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione|UNII-HEE11L5C3G|NSC12873|NSC 12873|Androst-5-en-3,17-dione|SCHEMBL1419434|CHEMBL1743203|DTXSID10862217|ZB1071|DB0Show More⌵

Canonical SMILES:  C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI:  InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

Standard InChI Key:  SQGZFRITSMYKRH-QAGGRKNESA-N

Alternative Forms

1. Parent:

   

   ALA1743203

   Androst-5-ene-3,17-dione

Molecule Features

Natural Product: Yes

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: 286.42

Molecular Weight (Monoisotopic): 286.1933

AlogP: 4.09

#Rotatable Bonds: ┄

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: 2.42

References

1.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 

Source

Source(1):

• Scientific Literature