pregnenolone

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Ligands
pregnenolone

GtoPdb Ligand ID: 2376

pregnenolone is an approved drug

Comment: Pregnenolone is an endogenous steroid hormone and is the precursor of the progestogens, mineralocorticoids, glucocorticoids, androgens, estrogens and neuroactive steroids.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	2
Hydrogen bond donors	1
Rotatable bonds	1
Topological polar surface area	37.3
Molecular weight	316.24
XLogP	4.83
No. Lipinski's rules broken	0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)C)C)C1)C
Isomeric SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C
InChI	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
InChI Key	ORNBQBCIOKFOEO-QGVNFLHTSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)