NPASS drugs

Drug Information

Drug ID:	NPD9704
Drug Name:	Azathioprine
Molecular Formula:	C9H7N7O2S
Canonical SMILES:	Cn1cnc(c1Sc1ncnc2c1nc[nH]2)N(=O)=O
Standard InCHI:	InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
Standard InCHIKey:	LMEKQMALGUDUQG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9704

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	23288
0.1-0.2	4546
0.2-0.3	1888
0.3-0.4	900
0.4-0.5	148
0.5-0.6	97
0.6-0.7	17
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.7895	NPC189314
Intermediate Similarity	0.7328	NPC18335
Intermediate Similarity	0.7099	NPC174114
Intermediate Similarity	0.7099	NPC87981
Intermediate Similarity	0.7059	NPC312187
Intermediate Similarity	0.7059	NPC4837
Remote Similarity	0.6815	NPC476564
Remote Similarity	0.6779	NPC104011
Remote Similarity	0.6761	NPC68938
Remote Similarity	0.6556	NPC246193
Remote Similarity	0.6471	NPC57279
Remote Similarity	0.6449	NPC476099
Remote Similarity	0.6447	NPC287876
Remote Similarity	0.6382	NPC14330
Remote Similarity	0.638	NPC136349
Remote Similarity	0.6364	NPC328479
Remote Similarity	0.6272	NPC195140
Remote Similarity	0.6269	NPC51000
Remote Similarity	0.6118	NPC248007
Remote Similarity	0.6087	NPC317821
Remote Similarity	0.6057	NPC325906
Remote Similarity	0.6025	NPC129756
Remote Similarity	0.6	NPC324484
Remote Similarity	0.5988	NPC209525
Remote Similarity	0.5988	NPC161659
Remote Similarity	0.5986	NPC476562
Remote Similarity	0.5957	NPC476561
Remote Similarity	0.5946	NPC148385
Remote Similarity	0.5921	NPC139776
Remote Similarity	0.5915	NPC229974
Remote Similarity	0.5915	NPC314152
Remote Similarity	0.5904	NPC189068
Remote Similarity	0.5894	NPC252603
Remote Similarity	0.5882	NPC5707
Remote Similarity	0.5868	NPC309832
Remote Similarity	0.5868	NPC476408
Remote Similarity	0.5868	NPC219313
Remote Similarity	0.5864	NPC33996
Remote Similarity	0.5843	NPC156461
Remote Similarity	0.5843	NPC21448
Remote Similarity	0.5843	NPC107374
Remote Similarity	0.5808	NPC164665
Remote Similarity	0.5774	NPC269827
Remote Similarity	0.5762	NPC278549
Remote Similarity	0.5749	NPC89139
Remote Similarity	0.5747	NPC239737
Remote Similarity	0.574	NPC121222
Remote Similarity	0.5732	NPC296437
Remote Similarity	0.5698	NPC472816
Remote Similarity	0.5697	NPC470266
Remote Similarity	0.5689	NPC217656
Remote Similarity	0.5673	NPC150853
Remote Similarity	0.564	NPC185991
Remote Similarity	0.564	NPC85689
Remote Similarity	0.564	NPC161224
Remote Similarity	0.564	NPC211025
Remote Similarity	0.5629	NPC476433
Remote Similarity	0.5629	NPC476528
Remote Similarity	0.5607	NPC321814
Remote Similarity	0.56	NPC41958

Drug Structure

External Identifiers

TTD	DAP000782
DrugBank	DB00993
ChEMBL	CHEMBL1542
IUPHAR/BPS	7120
PharmaGKB	PA448515
KEGG Drug	D00238
PubChem CID	2265
ChEBI	2948
CAS Number	446-86-6

Drug Properties

Molecular Weight	277.04
ALogP	0.9458
MLogP	1.35
XLogP	0.253
HDA	6
HBD	1
Rotatable Bonds	5
TPSA	140.72
RO5 Violation	0