LigandBoxID:D02570

NAME:Desvenlafaxine succinate hydrate;Desvenlafaxine succinate;Pristiq
SMILES: CN(CC(C1(CCCCC1)O)c2ccc(cc2)O)C

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D02570

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C16H26NO2 264.389 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 1 -3.9880 -12.4940
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
0.220970011E+01 0.526532276E-04 - 0.4464

Links to the same SMILES compounds

LIGANDBOX D07793
CHEMBL CHEMBL1118 CHEMBL1201728
ZINC ZINC00009342 ZINC02525885
PUBCHEM 10168373 12018336 125017 13520322 23726008
24785024 24884517 25147506 25177440 25224414 25224415
25224416 25224417 25224777 25224778 25224779 25224780
25224781 25224960 25224961 25224962 25224963 25224964
25224965 25225144 25225145 25225146 25225147 25225148
25225327 25225328 25225329 25225330 25225331 25226091
25226092 25226093 25226274 25226275 25226276 25226420
25226452 25226453 25226454 25226455 25226456 25226457
25226458 25226639 25226640 25226641 25226642 25226643
25226826 25226827 25226828 25226829 25226830 25226831
25227013 25227014 25227015 25227016 25227017 25227018
25227019 25227194 25227195 25227196 25227197 25227198
25227199 25231565 25231566 25265778 25267039 25267040
25268063 25268064 25268065 25268066 25268067 25268420
25268421 25268422 25268423 25268424 25268425 25268426
25268781 25268782 25271949 40424865 44178220 44183175
44183176 44183311 44199398 44469401 44511784 44516854
44516855 44517180 44517181 44517182 44517183 44517184
44517185 44517516 44517517 44517519 44554790 44611248
44611249 44611250 45038904 46198757 46850908 54747096
54760152 56968717 56969426 59154494 59807248 59807249
59807260 59807264 59807265 59807266 59807269 59807274
59807275 59807276 6918664 9800068 9816723 9817753
9904737 9907829

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