Drug Information

Drug ID:  NPD1470
Drug Name:  Danthron
Molecular Formula:  C14H8O4
Canonical SMILES:  Oc1cccc2c1C(=O)c1c(C2=O)cccc1O
Standard InCHI:  "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H"
Standard InCHIKey:  QBPFLULOKWLNNW-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1470

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 NPC103540
High Similarity 1.0 NPC611962
High Similarity 0.88 NPC375356
High Similarity 0.88 NPC600539
High Similarity 0.8519 NPC300274
High Similarity 0.8519 NPC554562
High Similarity 0.8519 NPC608834
Intermediate Similarity 0.8 NPC577329
Intermediate Similarity 0.8 NPC604340
Intermediate Similarity 0.75 NPC532329
Intermediate Similarity 0.7419 NPC584144
Intermediate Similarity 0.7273 NPC282923
Intermediate Similarity 0.7273 NPC549885
Intermediate Similarity 0.7273 NPC559434
Intermediate Similarity 0.7273 NPC609160
Intermediate Similarity 0.7059 NPC416
Intermediate Similarity 0.7059 NPC205992
Intermediate Similarity 0.7059 NPC557185
Remote Similarity 0.697 NPC99731
Remote Similarity 0.6857 NPC34851
Remote Similarity 0.6857 NPC70622
Remote Similarity 0.6857 NPC546052
Remote Similarity 0.6857 NPC602350
Remote Similarity 0.6765 NPC135322
Remote Similarity 0.6667 NPC528652
Remote Similarity 0.6667 NPC574107
Remote Similarity 0.6486 NPC257644
Remote Similarity 0.6486 NPC571467
Remote Similarity 0.6471 NPC86944
Remote Similarity 0.6389 NPC80192
Remote Similarity 0.6389 NPC60764
Remote Similarity 0.6316 NPC41169
Remote Similarity 0.6316 NPC288089
Remote Similarity 0.6316 NPC574871
Remote Similarity 0.6316 NPC585120
Remote Similarity 0.6316 NPC602205
Remote Similarity 0.6316 NPC604901
Remote Similarity 0.6316 NPC608971
Remote Similarity 0.6216 NPC487321
Remote Similarity 0.6216 NPC555104
Remote Similarity 0.6207 NPC96915
Remote Similarity 0.6207 NPC601749
Remote Similarity 0.6154 NPC253312
Remote Similarity 0.6111 NPC199253
Remote Similarity 0.6111 NPC495952
Remote Similarity 0.6053 NPC541898
Remote Similarity 0.6 NPC565744
Remote Similarity 0.6 NPC576914
Remote Similarity 0.5946 NPC565024
Remote Similarity 0.5897 NPC21599
Remote Similarity 0.5897 NPC524206
Remote Similarity 0.5897 NPC582325
Remote Similarity 0.5854 NPC581865
Remote Similarity 0.5758 NPC142956
Remote Similarity 0.575 NPC124365
Remote Similarity 0.575 NPC85948
Remote Similarity 0.575 NPC494175
Remote Similarity 0.575 NPC499557
Remote Similarity 0.575 NPC537455
Remote Similarity 0.575 NPC564301
Remote Similarity 0.5714 NPC242994
Remote Similarity 0.5714 NPC499070
Remote Similarity 0.5714 NPC577187
Remote Similarity 0.5714 NPC596648
Remote Similarity 0.5641 NPC117754
Remote Similarity 0.561 NPC474813
Remote Similarity 0.561 NPC1268
Remote Similarity 0.561 NPC302783
Remote Similarity 0.561 NPC38339
Remote Similarity 0.561 NPC177971
Remote Similarity 0.5588 NPC294226
Remote Similarity 0.5588 NPC519547
Remote Similarity 0.5588 NPC607922
Remote Similarity 0.5581 NPC169452
Remote Similarity 0.5581 NPC272268
Remote Similarity 0.5581 NPC254963
Remote Similarity 0.5581 NPC529002
Remote Similarity 0.55 NPC497975
Remote Similarity 0.5476 NPC66593
Remote Similarity 0.5476 NPC505519
Remote Similarity 0.5455 NPC115458
Remote Similarity 0.5455 NPC26924
Remote Similarity 0.5455 NPC563536
Remote Similarity 0.5455 NPC579791
Remote Similarity 0.5429 NPC31799
Remote Similarity 0.5366 NPC121595
Remote Similarity 0.5366 NPC566821
Remote Similarity 0.5349 NPC492283
Remote Similarity 0.5349 NPC525894
Remote Similarity 0.5349 NPC579009
Remote Similarity 0.5349 NPC610494
Remote Similarity 0.5333 NPC61531
Remote Similarity 0.5333 NPC181560
Remote Similarity 0.5333 NPC119767
Remote Similarity 0.5333 NPC548702
Remote Similarity 0.5294 NPC147418
Remote Similarity 0.5294 NPC609482
Remote Similarity 0.5238 NPC504080
Remote Similarity 0.5227 NPC193555
Remote Similarity 0.5227 NPC245923
Remote Similarity 0.5227 NPC268595
Remote Similarity 0.5227 NPC552215
Remote Similarity 0.5217 NPC519914
Remote Similarity 0.5217 NPC530925
Remote Similarity 0.5217 NPC557136
Remote Similarity 0.5217 NPC587945
Remote Similarity 0.5161 NPC567894
Remote Similarity 0.5161 NPC602077
Remote Similarity 0.5152 NPC120545
Remote Similarity 0.5143 NPC44437
Remote Similarity 0.5116 NPC255641
Remote Similarity 0.5116 NPC37220
Remote Similarity 0.5116 NPC524292
Remote Similarity 0.5116 NPC525678
Remote Similarity 0.5116 NPC531963
Remote Similarity 0.5116 NPC606400
Remote Similarity 0.5111 NPC129251
Remote Similarity 0.5106 NPC69461
Remote Similarity 0.5106 NPC571895

Drug Structure

External Identifiers

TTD   DNAP001607
DrugBank   DB04816
ChEMBL   CHEMBL53418
IUPHAR/BPS  
PharmaGKB   PA449206
KEGG Drug   D07107
PubChem CID   2950
ChEBI   3682
CAS Number  117-10-2

Drug Properties

Molecular Weight  240.04
ALogP  -1.4482
MLogP  2.56
XLogP  1.304
HDA  2
HBD  2
Rotatable Bonds  2
TPSA  74.6
RO5 Violation  0