NPASS drugs

Drug Information

Drug ID:	NPD319
Drug Name:	Limonene
Molecular Formula:	C10H16
Canonical SMILES:	CC1=CC[C@@H](CC1)C(=C)C
Standard InCHI:	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
Standard InCHIKey:	XMGQYMWWDOXHJM-JTQLQIEISA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD319

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	227
0.1-0.2	6408
0.2-0.3	14409
0.3-0.4	6876
0.4-0.5	2375
0.5-0.6	437
0.6-0.7	103
0.7-0.8	32
0.8-0.85	12
0.85-0.9	5
0.9-0.95	0
0.95-1	6

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	1.0	NPC34764
High Similarity	1.0	NPC190810
High Similarity	1.0	NPC76145
High Similarity	0.9714	NPC139717
High Similarity	0.9714	NPC297643
High Similarity	0.9714	NPC229262
High Similarity	0.8824	NPC213749
High Similarity	0.8684	NPC183670
High Similarity	0.8649	NPC239039
High Similarity	0.8611	NPC92224
High Similarity	0.8529	NPC3649
Intermediate Similarity	0.8462	NPC144023
Intermediate Similarity	0.8293	NPC202189
Intermediate Similarity	0.8293	NPC248411
Intermediate Similarity	0.825	NPC177470
Intermediate Similarity	0.8158	NPC45727
Intermediate Similarity	0.8158	NPC48638
Intermediate Similarity	0.8108	NPC282119
Intermediate Similarity	0.8095	NPC114239
Intermediate Similarity	0.8095	NPC13991
Intermediate Similarity	0.8095	NPC296337
Intermediate Similarity	0.8095	NPC241784
Intermediate Similarity	0.8	NPC206088
Intermediate Similarity	0.7692	NPC266298
Intermediate Similarity	0.7674	NPC86683
Intermediate Similarity	0.7561	NPC218918
Intermediate Similarity	0.7561	NPC120926
Intermediate Similarity	0.7556	NPC17518
Intermediate Similarity	0.75	NPC100879
Intermediate Similarity	0.75	NPC471327
Intermediate Similarity	0.7381	NPC473912
Intermediate Similarity	0.7333	NPC124851
Intermediate Similarity	0.7333	NPC91962
Intermediate Similarity	0.7234	NPC214584
Intermediate Similarity	0.7234	NPC26906
Intermediate Similarity	0.7234	NPC244038
Intermediate Similarity	0.7209	NPC109813
Intermediate Similarity	0.7209	NPC192529
Intermediate Similarity	0.7209	NPC60556
Intermediate Similarity	0.7209	NPC86538
Intermediate Similarity	0.7174	NPC22765
Intermediate Similarity	0.7083	NPC179169
Intermediate Similarity	0.7083	NPC473728
Intermediate Similarity	0.7083	NPC157781
Intermediate Similarity	0.7083	NPC35519
Intermediate Similarity	0.7083	NPC71506
Intermediate Similarity	0.7083	NPC177112
Intermediate Similarity	0.7083	NPC306195
Intermediate Similarity	0.7083	NPC181255
Intermediate Similarity	0.7027	NPC66577
Intermediate Similarity	0.7021	NPC163984
Intermediate Similarity	0.7021	NPC176819
Intermediate Similarity	0.7021	NPC58970
Intermediate Similarity	0.7021	NPC32351
Intermediate Similarity	0.7021	NPC200129
Remote Similarity	0.6977	NPC105246
Remote Similarity	0.6977	NPC190232
Remote Similarity	0.6944	NPC123965
Remote Similarity	0.6944	NPC138113
Remote Similarity	0.6944	NPC115959
Remote Similarity	0.6939	NPC268564
Remote Similarity	0.6889	NPC49088
Remote Similarity	0.6809	NPC17810
Remote Similarity	0.68	NPC5626
Remote Similarity	0.6757	NPC60288
Remote Similarity	0.6744	NPC188596
Remote Similarity	0.6739	NPC323445
Remote Similarity	0.6735	NPC40417
Remote Similarity	0.6735	NPC294358
Remote Similarity	0.6667	NPC148216
Remote Similarity	0.6667	NPC251666
Remote Similarity	0.6667	NPC130209
Remote Similarity	0.6667	NPC148163
Remote Similarity	0.6667	NPC469770
Remote Similarity	0.6667	NPC232247
Remote Similarity	0.66	NPC14002
Remote Similarity	0.66	NPC476679
Remote Similarity	0.66	NPC23117
Remote Similarity	0.6591	NPC193180
Remote Similarity	0.6579	NPC151719
Remote Similarity	0.6538	NPC141699
Remote Similarity	0.6522	NPC165651
Remote Similarity	0.6522	NPC210560
Remote Similarity	0.6522	NPC24824
Remote Similarity	0.6512	NPC78551
Remote Similarity	0.6512	NPC227632
Remote Similarity	0.6512	NPC62086
Remote Similarity	0.6486	NPC34671
Remote Similarity	0.6471	NPC209431
Remote Similarity	0.6471	NPC100809
Remote Similarity	0.6458	NPC106990
Remote Similarity	0.6415	NPC470369
Remote Similarity	0.6415	NPC470370
Remote Similarity	0.6415	NPC474528
Remote Similarity	0.6415	NPC474415
Remote Similarity	0.6415	NPC165808
Remote Similarity	0.6415	NPC475696
Remote Similarity	0.6389	NPC10183
Remote Similarity	0.6383	NPC8610
Remote Similarity	0.6383	NPC22098
Remote Similarity	0.6383	NPC262558
Remote Similarity	0.6383	NPC195246
Remote Similarity	0.6383	NPC159420
Remote Similarity	0.6383	NPC276009
Remote Similarity	0.6364	NPC103290
Remote Similarity	0.6346	NPC123194
Remote Similarity	0.6346	NPC470893
Remote Similarity	0.6327	NPC182102
Remote Similarity	0.6327	NPC26960
Remote Similarity	0.6327	NPC329773
Remote Similarity	0.6296	NPC469769
Remote Similarity	0.6286	NPC88325
Remote Similarity	0.625	NPC305759
Remote Similarity	0.625	NPC178644
Remote Similarity	0.625	NPC99088
Remote Similarity	0.625	NPC173592
Remote Similarity	0.6226	NPC473733
Remote Similarity	0.6216	NPC64176
Remote Similarity	0.6216	NPC262789
Remote Similarity	0.6216	NPC288991
Remote Similarity	0.6216	NPC138325
Remote Similarity	0.62	NPC27438
Remote Similarity	0.62	NPC64866
Remote Similarity	0.6182	NPC474420
Remote Similarity	0.6182	NPC475716
Remote Similarity	0.6182	NPC276764
Remote Similarity	0.6182	NPC474455
Remote Similarity	0.6182	NPC474454
Remote Similarity	0.6182	NPC472304
Remote Similarity	0.617	NPC166788
Remote Similarity	0.6136	NPC246165
Remote Similarity	0.6122	NPC234597
Remote Similarity	0.6111	NPC266144
Remote Similarity	0.6111	NPC31891
Remote Similarity	0.6111	NPC474457
Remote Similarity	0.6111	NPC266539
Remote Similarity	0.6111	NPC287191
Remote Similarity	0.6098	NPC182392
Remote Similarity	0.6087	NPC106819
Remote Similarity	0.6087	NPC269862
Remote Similarity	0.6078	NPC208638
Remote Similarity	0.6078	NPC68014
Remote Similarity	0.6071	NPC66020
Remote Similarity	0.6071	NPC19241
Remote Similarity	0.6042	NPC14917
Remote Similarity	0.6042	NPC236355
Remote Similarity	0.6042	NPC4079
Remote Similarity	0.6038	NPC298299
Remote Similarity	0.6	NPC13217
Remote Similarity	0.6	NPC56905
Remote Similarity	0.6	NPC473614
Remote Similarity	0.6	NPC228776
Remote Similarity	0.6	NPC469969
Remote Similarity	0.6	NPC170799
Remote Similarity	0.6	NPC289388
Remote Similarity	0.6	NPC308108
Remote Similarity	0.6	NPC27610
Remote Similarity	0.6	NPC311852
Remote Similarity	0.5965	NPC207007
Remote Similarity	0.5965	NPC194208
Remote Similarity	0.5965	NPC68679
Remote Similarity	0.5965	NPC469728
Remote Similarity	0.5965	NPC79576
Remote Similarity	0.5965	NPC321867
Remote Similarity	0.5965	NPC282694
Remote Similarity	0.5962	NPC69898
Remote Similarity	0.5962	NPC295777
Remote Similarity	0.5962	NPC37644
Remote Similarity	0.5957	NPC25771
Remote Similarity	0.5957	NPC114841
Remote Similarity	0.5926	NPC48891
Remote Similarity	0.5926	NPC55412
Remote Similarity	0.5926	NPC249645
Remote Similarity	0.5918	NPC100445
Remote Similarity	0.5882	NPC244452
Remote Similarity	0.587	NPC67761
Remote Similarity	0.587	NPC68889
Remote Similarity	0.587	NPC180871
Remote Similarity	0.587	NPC194586
Remote Similarity	0.587	NPC209279
Remote Similarity	0.587	NPC108494
Remote Similarity	0.587	NPC51758
Remote Similarity	0.587	NPC88079
Remote Similarity	0.5862	NPC174956
Remote Similarity	0.5862	NPC165695
Remote Similarity	0.5862	NPC145715
Remote Similarity	0.5854	NPC62779
Remote Similarity	0.5849	NPC63396
Remote Similarity	0.5849	NPC202850
Remote Similarity	0.5833	NPC38513
Remote Similarity	0.5833	NPC191337
Remote Similarity	0.5818	NPC22019
Remote Similarity	0.5818	NPC11130
Remote Similarity	0.5818	NPC281986
Remote Similarity	0.5818	NPC208749
Remote Similarity	0.5818	NPC115385
Remote Similarity	0.5818	NPC321568
Remote Similarity	0.5814	NPC185839
Remote Similarity	0.58	NPC62755
Remote Similarity	0.5789	NPC176621

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	136.13
ALogP	2.1424
MLogP	2.56
XLogP	3.729
HDA	0
HBD	0
Rotatable Bonds	3
TPSA	0
RO5 Violation	0