Drug Information

Drug ID:  NPD2833
Drug Name:  Chlorprothixene
Molecular Formula:  C18H18ClNS
Canonical SMILES:  CN(CCC=C1c2ccccc2Sc2c1cc(Cl)cc2)C
Standard InCHI:  InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3
Standard InCHIKey:  WSPOMRSOLSGNFJ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD2833

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 0.6731 NPC125549
Remote Similarity 0.6542 NPC148231
Remote Similarity 0.6441 NPC474559
Remote Similarity 0.6396 NPC470926
Remote Similarity 0.6355 NPC133162
Remote Similarity 0.6299 NPC320656
Remote Similarity 0.6263 NPC5324
Remote Similarity 0.625 NPC67863
Remote Similarity 0.6226 NPC231986
Remote Similarity 0.6111 NPC474088
Remote Similarity 0.6082 NPC22627
Remote Similarity 0.6058 NPC271642
Remote Similarity 0.6016 NPC77294
Remote Similarity 0.5981 NPC475573
Remote Similarity 0.5981 NPC475289
Remote Similarity 0.5979 NPC22786
Remote Similarity 0.5963 NPC104070
Remote Similarity 0.5962 NPC98976
Remote Similarity 0.5948 NPC329430
Remote Similarity 0.5922 NPC212463
Remote Similarity 0.5922 NPC244738
Remote Similarity 0.5917 NPC239854
Remote Similarity 0.5913 NPC473661
Remote Similarity 0.5909 NPC169016
Remote Similarity 0.5905 NPC139658
Remote Similarity 0.59 NPC52330
Remote Similarity 0.5876 NPC246588
Remote Similarity 0.5876 NPC210849
Remote Similarity 0.5868 NPC471310
Remote Similarity 0.58 NPC36440
Remote Similarity 0.5797 NPC473417
Remote Similarity 0.5772 NPC167336
Remote Similarity 0.5758 NPC113670
Remote Similarity 0.5755 NPC302129
Remote Similarity 0.5752 NPC53492
Remote Similarity 0.5752 NPC60408
Remote Similarity 0.5743 NPC267443
Remote Similarity 0.5736 NPC113099
Remote Similarity 0.5725 NPC476440
Remote Similarity 0.5702 NPC474582
Remote Similarity 0.5702 NPC12429
Remote Similarity 0.5676 NPC119677
Remote Similarity 0.567 NPC36357
Remote Similarity 0.567 NPC114327
Remote Similarity 0.5664 NPC203076
Remote Similarity 0.566 NPC276699
Remote Similarity 0.5656 NPC291610
Remote Similarity 0.5648 NPC12857
Remote Similarity 0.5645 NPC473418
Remote Similarity 0.5634 NPC313352
Remote Similarity 0.5631 NPC246822
Remote Similarity 0.5631 NPC139416
Remote Similarity 0.5631 NPC213570
Remote Similarity 0.5619 NPC54269
Remote Similarity 0.5614 NPC17497
Remote Similarity 0.5614 NPC305602

Drug Structure

External Identifiers

TTD   DAP000833
DrugBank   DB01239
ChEMBL   CHEMBL90125
IUPHAR/BPS  
PharmaGKB   PA164781400
KEGG Drug   D00790
PubChem CID  
ChEBI   50932
CAS Number  113-59-7

Drug Properties

Molecular Weight  315.08
ALogP  1.5485
MLogP  3.11
XLogP  4.956
HDA  1
HBD  0
Rotatable Bonds  6
TPSA  28.54
RO5 Violation  0