ISOTRETINOIN


Trade Names	ABSORICA ACCUTANE AMNESTEEM CLARAVIS ISOTRETINOIN MYORISAN SOTRET ZENATANE
Synonyms	13 Cis-Retinoic Acid 13-cis-retinoic acid Absorica Absorica ld Accutane Amnesteem Claravis Isotretinoin Isotrex Myorisan NSC-758156 PAT-001 RO 4-3780 RO-4-3780 RO-43780
Status
Molecule Category	Free-form
ATC	D10AD04 D10BA01
UNII	EH28UP18IF
EPA CompTox	DTXSID4023177

Structure


InChI Key	SHGAZHPCJJPHSC-XFYACQKRSA-N
Smiles	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChI	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H28O2
Molecular Weight	300.44
AlogP	5.6
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	37.3
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	22.0

Pharmacology

Mechanism of Action	Action	Reference
Retinoic acid receptor agonist	AGONIST	PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	0.91-11.5
Enzyme Lyase	-	-	-	-	72-96
Other cytosolic protein	-	900-900	-	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	32.24-51.47

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	32.24-51.47
Electrophorus electricus	-	-	-	-	11.5
Equus caballus	-	-	-	-	0.91
Gallus gallus	-	900-900	-	-	-
Homo sapiens	-	100	-	-	5-109
Mus musculus	-	-	-	-	96
Rattus norvegicus	-	49.4	-	-	-

Target Conservation


Protein: Retinoic acid receptor Description: Retinoic acid receptor alpha Organism : Homo sapiens P10276 ENSG00000131759












Protein: Retinoic acid receptor Description: Retinoic acid receptor beta Organism : Homo sapiens P10826 ENSG00000077092












Protein: Retinoic acid receptor Description: Retinoic acid receptor gamma Organism : Homo sapiens P13631 ENSG00000172819

Related Entries

Cross References

Resources	Reference
ChEBI	6067
ChEMBL	CHEMBL547
DrugBank	DB00982
DrugCentral	1508
FDA SRS	EH28UP18IF
Human Metabolome Database	HMDB0006219
Guide to Pharmacology	7600
KEGG	C07058
PDB	REA
PubChem	5282379
SureChEMBL	SCHEMBL38299
ZINC	ZINC000003792789

CONTENTS

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...

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Last update: Monday, 3 November 2025