Drug Information

Drug ID:  NPD2182
Drug Name:  Dibutyl Phthalate
Molecular Formula:  C16H22O4
Canonical SMILES:  CCCCOC(=O)c1ccccc1C(=O)OCCCC
Standard InCHI:  "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3"
Standard InCHIKey:  DOIRQSBPFJWKBE-UHFFFAOYSA-N
Max Developmental Stage:  Pre-clinical
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2182

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC10251
High Similarity 1.0 NPC271027
High Similarity 0.8966 NPC20754
High Similarity 0.8621 NPC508707
High Similarity 0.8621 NPC604461
Intermediate Similarity 0.8387 NPC288463
Intermediate Similarity 0.8387 NPC76744
Intermediate Similarity 0.8065 NPC93084
Intermediate Similarity 0.8065 NPC251854
Intermediate Similarity 0.8065 NPC521163
Intermediate Similarity 0.8065 NPC536779
Intermediate Similarity 0.8065 NPC543017
Intermediate Similarity 0.8065 NPC544342
Intermediate Similarity 0.8065 NPC546126
Intermediate Similarity 0.8065 NPC601045
Intermediate Similarity 0.7879 NPC152749
Intermediate Similarity 0.7647 NPC498851
Intermediate Similarity 0.7429 NPC560608
Intermediate Similarity 0.7353 NPC527653
Intermediate Similarity 0.7222 NPC205229
Intermediate Similarity 0.7222 NPC511545
Intermediate Similarity 0.7222 NPC604244
Intermediate Similarity 0.7097 NPC587868
Intermediate Similarity 0.7097 NPC608938
Intermediate Similarity 0.7059 NPC270699
Intermediate Similarity 0.7059 NPC532997
Intermediate Similarity 0.7059 NPC543167
Intermediate Similarity 0.7027 NPC196246
Intermediate Similarity 0.7027 NPC569223
Remote Similarity 0.6944 NPC518837
Remote Similarity 0.6857 NPC543614
Remote Similarity 0.6857 NPC560401
Remote Similarity 0.6857 NPC603245
Remote Similarity 0.6786 NPC119271
Remote Similarity 0.6667 NPC60354
Remote Similarity 0.6286 NPC577172
Remote Similarity 0.625 NPC519551
Remote Similarity 0.6176 NPC277335
Remote Similarity 0.6129 NPC214067
Remote Similarity 0.6111 NPC569608
Remote Similarity 0.6061 NPC72014
Remote Similarity 0.6047 NPC563783
Remote Similarity 0.6 NPC78701
Remote Similarity 0.5952 NPC91734
Remote Similarity 0.5676 NPC305912
Remote Similarity 0.5676 NPC65811
Remote Similarity 0.5676 NPC1082
Remote Similarity 0.5676 NPC498378
Remote Similarity 0.5625 NPC174099
Remote Similarity 0.5588 NPC567328
Remote Similarity 0.5526 NPC74012
Remote Similarity 0.5526 NPC581692
Remote Similarity 0.5526 NPC596056
Remote Similarity 0.5484 NPC282830
Remote Similarity 0.5455 NPC609301
Remote Similarity 0.5385 NPC189577
Remote Similarity 0.5385 NPC76738
Remote Similarity 0.5366 NPC566267
Remote Similarity 0.525 NPC322768
Remote Similarity 0.525 NPC297048
Remote Similarity 0.5238 NPC260818
Remote Similarity 0.5172 NPC45613
Remote Similarity 0.5172 NPC31786
Remote Similarity 0.5161 NPC300748
Remote Similarity 0.5143 NPC146351
Remote Similarity 0.5128 NPC83732
Remote Similarity 0.5122 NPC90522

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  278.15
ALogP  -1.2084
MLogP  2.78
XLogP  5.034
HDA  4
HBD  0
Rotatable Bonds  12
TPSA  52.6
RO5 Violation  1