Ligand id: 7600

Name: isotretinoin

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 37.3
Molecular weight 300.21
XLogP 6.25
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Layton A. (2009)
The use of isotretinoin in acne.
Dermatoendocrinol, 1 (3): 162-9. [PMID:20436884]
2. Sonawane P, Cho HE, Tagde A, Verlekar D, Yu AL, Reynolds CP, Kang MH. (2014)
Metabolic characteristics of 13-cis-retinoic acid (isotretinoin) and anti-tumour activity of the 13-cis-retinoic acid metabolite 4-oxo-13-cis-retinoic acid in neuroblastoma.
Br. J. Pharmacol., 171 (23): 5330-44. [PMID:25039756]