ISOTRETINOIN


SMILES CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-N

Chemical properties

Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Molecular weight (Da) 300.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α2B ADA2B Human Adrenoceptors A pKi 5.52 5.52 5.52 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 6.27 6.27 6.27 ChEMBL
A3 AA3R Human Adenosine A pKi 5.63 5.63 5.63 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 8.26 8.26 8.26 Drug Central
A3 AA3R Human Adenosine A pKi 8.25 8.25 8.25 Drug Central
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 8.2 8.2 8.2 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α2B ADA2B Human Adrenoceptors A pIC50 5.18 5.18 5.18 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 6.07 6.07 6.07 ChEMBL
A3 AA3R Human Adenosine A pIC50 5.38 5.38 5.38 ChEMBL
Olfactory 51E2 O51E2 Human Olfactory A pIC50 8.17 8.17 8.17 Drug Central
Olfactory 51E2 O51E2 Human Olfactory A pIC50 6.8 6.8 6.8 ChEMBL