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
Physiological/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
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 8.2 8.2 8.2 Drug Central
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
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
OR51E2 O51E2 Human Odorant family 51 O1 pIC50 6.8 6.8 6.8 ChEMBL
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
OR51E2 O51E2 Human Odorant family 51 O1 pIC50 8.17 8.17 8.17 Drug Central