NPASS drugs

Drug Information

Drug ID:	NPD8954
Drug Name:	Dacarbazine
Molecular Formula:	C6H10N6O
Canonical SMILES:	CN(N=Nc1[nH]cnc1C(=O)N)C
Standard InCHI:	InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)
Standard InCHIKey:	FDKXTQMXEQVLRF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8954

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.

Range	Similarity Score Range
0-0.1	16510
0.1-0.2	10631
0.2-0.3	2518
0.3-0.4	914
0.4-0.5	189
0.5-0.6	80
0.6-0.7	31
0.7-0.8	10
0.8-0.85	4
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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
High Similarity	0.9074	NPC148385
High Similarity	0.8919	NPC252603
High Similarity	0.8909	NPC278549
Intermediate Similarity	0.8304	NPC199790
Intermediate Similarity	0.8198	NPC47936
Intermediate Similarity	0.8174	NPC158847
Intermediate Similarity	0.8053	NPC256849
Intermediate Similarity	0.7909	NPC476099
Intermediate Similarity	0.7857	NPC75131
Intermediate Similarity	0.7586	NPC303899
Intermediate Similarity	0.7398	NPC109322
Intermediate Similarity	0.7339	NPC180493
Intermediate Similarity	0.7232	NPC293163
Intermediate Similarity	0.713	NPC476562
Intermediate Similarity	0.7091	NPC51000
Intermediate Similarity	0.7043	NPC59314
Intermediate Similarity	0.7	NPC41958
Remote Similarity	0.6983	NPC18335
Remote Similarity	0.6957	NPC476561
Remote Similarity	0.6833	NPC312187
Remote Similarity	0.6833	NPC4837
Remote Similarity	0.6794	NPC246193
Remote Similarity	0.6726	NPC9639
Remote Similarity	0.6667	NPC313547
Remote Similarity	0.6594	NPC226184
Remote Similarity	0.6594	NPC76544
Remote Similarity	0.6594	NPC167285
Remote Similarity	0.6552	NPC321052
Remote Similarity	0.6532	NPC327613
Remote Similarity	0.65	NPC155498
Remote Similarity	0.6471	NPC111132
Remote Similarity	0.6441	NPC174114
Remote Similarity	0.6441	NPC87981
Remote Similarity	0.6378	NPC68938
Remote Similarity	0.6378	NPC189314
Remote Similarity	0.6364	NPC119133
Remote Similarity	0.6324	NPC57279
Remote Similarity	0.6301	NPC326694
Remote Similarity	0.6222	NPC14330
Remote Similarity	0.6186	NPC320256
Remote Similarity	0.6176	NPC287876
Remote Similarity	0.6165	NPC15566
Remote Similarity	0.6148	NPC476564
Remote Similarity	0.6074	NPC144223
Remote Similarity	0.6066	NPC10466
Remote Similarity	0.6033	NPC326248
Remote Similarity	0.6033	NPC187191
Remote Similarity	0.6014	NPC25465
Remote Similarity	0.5942	NPC243319
Remote Similarity	0.5915	NPC237812
Remote Similarity	0.5915	NPC18223
Remote Similarity	0.5909	NPC327579
Remote Similarity	0.5903	NPC286696
Remote Similarity	0.5903	NPC185903
Remote Similarity	0.5899	NPC235501
Remote Similarity	0.5839	NPC180462
Remote Similarity	0.5827	NPC104011
Remote Similarity	0.5705	NPC327477
Remote Similarity	0.5625	NPC320818
Remote Similarity	0.5613	NPC60537
Remote Similarity	0.56	NPC197068
Remote Similarity	0.56	NPC273327

Drug Structure

External Identifiers

TTD	DAP000533
DrugBank	DB00851
ChEMBL	CHEMBL476
IUPHAR/BPS
PharmaGKB	PA449197
KEGG Drug	D00288
PubChem CID
ChEBI	4305
CAS Number

Drug Properties

Molecular Weight	182.09
ALogP	-0.9411
MLogP	1.35
XLogP	-1.463
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	99.73
RO5 Violation	0