EcoDrugPlus


Synonyms	Allopregnan-3.beta.-ol-20-one Epiallopregnanolone Isoallopregnanolone Isopregnanolone NSC-97078 Sepranolone U-0949 UC-1010 UC1010 Uc1010
Status
Molecule Category	Free-form
UNII	3P8Z6V53MU

Synonyms

Allopregnan-3.beta.-ol-20-one

Epiallopregnanolone

Isoallopregnanolone

Isopregnanolone

NSC-97078

Sepranolone

U-0949

UC-1010

UC1010

Uc1010

Status

Molecule Category

Free-form

UNII

3P8Z6V53MU


InChI Key	AURFZBICLPNKBZ-FZCSVUEKSA-N
Smiles	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI	InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1

InChI Key

AURFZBICLPNKBZ-FZCSVUEKSA-N

Smiles

CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI

InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1

Property Name	Value
Molecular Formula	C21H34O2
Molecular Weight	318.5
AlogP	4.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H34O2

Molecular Weight

318.5

AlogP

4.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

23.0

Resources	Reference
ChEBI	11909
ChEMBL	CHEMBL2057301
DrugBank	DB12972
FDA SRS	3P8Z6V53MU
Human Metabolome Database	HMDB0001455
KEGG	C15484
SureChEMBL	SCHEMBL598848
ZINC	ZINC000003833954

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

KEGG

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SEPRANOLONE

Structure

Physicochemical Descriptors

Cross References