LigandBoxID:D03820

NAME:Dutasteride;Avodart
SMILES: O=C1C=CC5(C(CCC2C4CCC(C4(CCC52)C)C(Nc3cc(C(F)(F)F)ccc3C(F)(F)F)=O)N1)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D03820

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C27H30N2O2F6 528.537 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 7 -1.2074 -9.8816
LOGS LOGP    
-8.5739 6.2913    

Links to the same SMILES compounds

LIGANDBOX HTS1610-00000433 HTS1610-00000434 HTS1610-06703334 HTS1610-06703335 HTS1610-07150379
HTS1610-07150380 KSH2016-01632871
CHEMBL CHEMBL108559 CHEMBL1200969 CHEMBL1455412 CHEMBL283245
ZINC ZINC03932831 ZINC14880001 ZINC34026963 ZINC34026964 ZINC42689352
ZINC42689354
PUBCHEM 11320365 11679580 152945 16760216 21874792
24721501 25227296 25227297 44338440 44476088 46705421
46781440 57252408 57377896 58077528 60110826 6918296
9914880


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