Drug Information

Drug ID:  NPD5661
Drug Name:  Thiothixene Hydrochloride
Molecular Formula:  C23H29N3O2S2.ClH
Canonical SMILES:  CN1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C.Cl
Standard InCHI:  InChI=1S/C23H29N3O2S2.ClH/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26;/h4-5,7-11,17H,6,12-16H2,1-3H3;1H/b19-8-;
Standard InCHIKey:  ALDJVABCVUVJGI-SRJUEMFDSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5661

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6571 NPC302129
Remote Similarity 0.6356 NPC317400
Remote Similarity 0.6304 NPC473417
Remote Similarity 0.6293 NPC470926
Remote Similarity 0.621 NPC473418
Remote Similarity 0.614 NPC148231
Remote Similarity 0.5982 NPC231986
Remote Similarity 0.5968 NPC239854
Remote Similarity 0.5965 NPC133162
Remote Similarity 0.5963 NPC35599
Remote Similarity 0.5952 NPC167336
Remote Similarity 0.5882 NPC302169
Remote Similarity 0.5877 NPC474088
Remote Similarity 0.5877 NPC104070
Remote Similarity 0.5868 NPC329430
Remote Similarity 0.5849 NPC5324
Remote Similarity 0.5833 NPC473661
Remote Similarity 0.5778 NPC476440
Remote Similarity 0.5769 NPC65855
Remote Similarity 0.5769 NPC292758
Remote Similarity 0.5764 NPC194857
Remote Similarity 0.5764 NPC32858
Remote Similarity 0.576 NPC474582
Remote Similarity 0.5759 NPC469897
Remote Similarity 0.5752 NPC475289
Remote Similarity 0.5752 NPC475573
Remote Similarity 0.5746 NPC218710
Remote Similarity 0.5724 NPC313850
Remote Similarity 0.5714 NPC321617
Remote Similarity 0.5714 NPC291610
Remote Similarity 0.569 NPC169016
Remote Similarity 0.5682 NPC181390
Remote Similarity 0.5678 NPC17497
Remote Similarity 0.5678 NPC305602
Remote Similarity 0.5676 NPC271642
Remote Similarity 0.5673 NPC22627
Remote Similarity 0.5603 NPC119677
Remote Similarity 0.5603 NPC125549

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  443.17
ALogP  0.0296
MLogP  3.22
XLogP  3.216
HDA  5
HBD  0
Rotatable Bonds  8
TPSA  77.54
RO5 Violation  0