LigandBoxID:D08449

NAME:Pseudoephedrine;Neodurasina;Acunaso
SMILES: CNC(C(c1ccccc1)O)C

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D08449

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C10H16NO 166.244 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 2 -3.9610 -13.0990
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
0.281563997E+01 0.221104820E-04 - 0.1889

Links to the same SMILES compounds

LIGANDBOX C01575 C02765 D00124 D00485 D01386
D04018 D05649 D08982
CHEMBL CHEMBL1200724 CHEMBL1200900 CHEMBL1414844 CHEMBL1523964 CHEMBL1590
CHEMBL1620154 CHEMBL1628437 CHEMBL211456 CHEMBL357080 CHEMBL526872
ZINC ZINC00020259 ZINC00074836 ZINC00074838 ZINC00074840
PUBCHEM 10276628 10925171 11041807 11221915 11790256
11826654 11834090 11972440 12229165 16212010 16213491
16213492 16213493 16213494 16213495 16213496 16213497
16213498 16218615 16667682 16757673 17577737 178094
20111738 20976741 21115021 21356849 22068607 22213726
22831429 22831472 22831473 23126469 23615948 23616744
23623930 24184227 24832066 25137849 25167419 298886
43835085 44146450 44149060 44149735 44150514 44152170
44153018 44153567 46256 49853401 49853404 5032
51349026 5184627 53389840 53463041 5359318 54016922
54358737 56846503 62945 62946 62947 62948
65326 6710657 6919175 6922965 6922966 6922967
7028 71288 71290 71296 8648 8650
9294 9457 9581 9797872 9802673 9862624

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