NPASS drugs

Drug Information

Drug ID:	NPD1673
Drug Name:	Guaiazulene
Molecular Formula:	C15H18
Canonical SMILES:	CC(c1ccc(c2c(c1)c(C)cc2)C)C
Standard InCHI:	InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
Standard InCHIKey:	FWKQNCXZGNBPFD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1673

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	548
0.1-0.2	1875
0.2-0.3	7868
0.3-0.4	14960
0.4-0.5	4672
0.5-0.6	733
0.6-0.7	163
0.7-0.8	56
0.8-0.85	12
0.85-0.9	0
0.9-0.95	1
0.95-1	2

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	NPC297358
High Similarity	0.9844	NPC22760
High Similarity	0.9375	NPC264470
Intermediate Similarity	0.8429	NPC263385
Intermediate Similarity	0.8333	NPC135924
Intermediate Similarity	0.8235	NPC32312
Intermediate Similarity	0.8235	NPC155172
Intermediate Similarity	0.8235	NPC198023
Intermediate Similarity	0.8194	NPC1901
Intermediate Similarity	0.8088	NPC88566
Intermediate Similarity	0.8088	NPC21211
Intermediate Similarity	0.8088	NPC113670
Intermediate Similarity	0.8088	NPC45756
Intermediate Similarity	0.806	NPC210849
Intermediate Similarity	0.8	NPC267443
Intermediate Similarity	0.7941	NPC29680
Intermediate Similarity	0.7879	NPC120441
Intermediate Similarity	0.7879	NPC300345
Intermediate Similarity	0.7879	NPC212114
Intermediate Similarity	0.7879	NPC65873
Intermediate Similarity	0.7857	NPC178527
Intermediate Similarity	0.7794	NPC310758
Intermediate Similarity	0.7794	NPC246588
Intermediate Similarity	0.7794	NPC238023
Intermediate Similarity	0.7794	NPC54368
Intermediate Similarity	0.7794	NPC248705
Intermediate Similarity	0.7794	NPC150196
Intermediate Similarity	0.7778	NPC246822
Intermediate Similarity	0.7778	NPC139416
Intermediate Similarity	0.7778	NPC213570
Intermediate Similarity	0.7778	NPC473206
Intermediate Similarity	0.7727	NPC269586
Intermediate Similarity	0.7727	NPC198841
Intermediate Similarity	0.7714	NPC291066
Intermediate Similarity	0.7681	NPC66517
Intermediate Similarity	0.7681	NPC22786
Intermediate Similarity	0.7671	NPC251490
Intermediate Similarity	0.7662	NPC255345
Intermediate Similarity	0.7647	NPC147062
Intermediate Similarity	0.7576	NPC149436
Intermediate Similarity	0.7576	NPC277704
Intermediate Similarity	0.7568	NPC1008
Intermediate Similarity	0.7568	NPC158028
Intermediate Similarity	0.7568	NPC280135
Intermediate Similarity	0.7568	NPC39799
Intermediate Similarity	0.7568	NPC193578
Intermediate Similarity	0.7568	NPC135433
Intermediate Similarity	0.7568	NPC226999
Intermediate Similarity	0.7568	NPC87099
Intermediate Similarity	0.75	NPC114327
Intermediate Similarity	0.75	NPC64270
Intermediate Similarity	0.75	NPC36357
Intermediate Similarity	0.75	NPC8235
Intermediate Similarity	0.75	NPC6107
Intermediate Similarity	0.7467	NPC54269
Intermediate Similarity	0.7432	NPC72670
Intermediate Similarity	0.7429	NPC71009
Intermediate Similarity	0.7391	NPC169110
Intermediate Similarity	0.7361	NPC113837
Intermediate Similarity	0.7361	NPC289915
Intermediate Similarity	0.7342	NPC159661
Intermediate Similarity	0.7273	NPC307195
Intermediate Similarity	0.7191	NPC261947
Intermediate Similarity	0.7183	NPC200745
Intermediate Similarity	0.7143	NPC258492
Intermediate Similarity	0.7143	NPC96835
Intermediate Similarity	0.7089	NPC3190
Intermediate Similarity	0.7089	NPC249018
Intermediate Similarity	0.7037	NPC315216
Intermediate Similarity	0.7013	NPC212463
Intermediate Similarity	0.7	NPC103488
Remote Similarity	0.6905	NPC133162
Remote Similarity	0.6892	NPC36440
Remote Similarity	0.6875	NPC298023
Remote Similarity	0.6849	NPC50266
Remote Similarity	0.6842	NPC200936
Remote Similarity	0.6829	NPC285716
Remote Similarity	0.6829	NPC17408
Remote Similarity	0.6829	NPC157055
Remote Similarity	0.6806	NPC45255
Remote Similarity	0.679	NPC66270
Remote Similarity	0.679	NPC224544
Remote Similarity	0.679	NPC245896
Remote Similarity	0.6753	NPC95289
Remote Similarity	0.675	NPC110264
Remote Similarity	0.6744	NPC243166
Remote Similarity	0.6742	NPC475059
Remote Similarity	0.6742	NPC475023
Remote Similarity	0.6711	NPC311343
Remote Similarity	0.6705	NPC113307
Remote Similarity	0.6667	NPC147578
Remote Similarity	0.6667	NPC475057
Remote Similarity	0.6667	NPC74458
Remote Similarity	0.6667	NPC9796
Remote Similarity	0.6667	NPC230068
Remote Similarity	0.6627	NPC50063
Remote Similarity	0.6625	NPC276699
Remote Similarity	0.6625	NPC189371
Remote Similarity	0.6623	NPC5324
Remote Similarity	0.6623	NPC98880
Remote Similarity	0.6582	NPC285679
Remote Similarity	0.6575	NPC200624
Remote Similarity	0.6548	NPC231986
Remote Similarity	0.6548	NPC242628
Remote Similarity	0.6538	NPC229235
Remote Similarity	0.6512	NPC95429
Remote Similarity	0.6506	NPC272260
Remote Similarity	0.65	NPC112609
Remote Similarity	0.65	NPC122327
Remote Similarity	0.65	NPC113000
Remote Similarity	0.6494	NPC78954
Remote Similarity	0.6494	NPC239931
Remote Similarity	0.6494	NPC82770
Remote Similarity	0.6484	NPC314690
Remote Similarity	0.6463	NPC290638
Remote Similarity	0.6456	NPC326200
Remote Similarity	0.6456	NPC208302
Remote Similarity	0.6429	NPC164449
Remote Similarity	0.6429	NPC190567
Remote Similarity	0.6429	NPC184030
Remote Similarity	0.6429	NPC477703
Remote Similarity	0.6429	NPC328178
Remote Similarity	0.641	NPC16190
Remote Similarity	0.641	NPC235059
Remote Similarity	0.641	NPC169222
Remote Similarity	0.6395	NPC477770
Remote Similarity	0.6386	NPC137847
Remote Similarity	0.6386	NPC76455
Remote Similarity	0.6383	NPC133135
Remote Similarity	0.6383	NPC251579
Remote Similarity	0.6375	NPC271437
Remote Similarity	0.6375	NPC244738
Remote Similarity	0.6364	NPC148231
Remote Similarity	0.6364	NPC52330
Remote Similarity	0.6353	NPC133050
Remote Similarity	0.6341	NPC271642
Remote Similarity	0.6341	NPC139658
Remote Similarity	0.6322	NPC267704
Remote Similarity	0.631	NPC151405
Remote Similarity	0.631	NPC139901
Remote Similarity	0.631	NPC469894
Remote Similarity	0.6296	NPC108218
Remote Similarity	0.6296	NPC208075
Remote Similarity	0.6292	NPC60408
Remote Similarity	0.6279	NPC14326
Remote Similarity	0.6279	NPC121478
Remote Similarity	0.6279	NPC103387
Remote Similarity	0.6279	NPC73637
Remote Similarity	0.6277	NPC21959
Remote Similarity	0.6265	NPC329318
Remote Similarity	0.6265	NPC98269
Remote Similarity	0.6265	NPC325662
Remote Similarity	0.6265	NPC179726
Remote Similarity	0.6264	NPC58872
Remote Similarity	0.625	NPC474354
Remote Similarity	0.625	NPC252067
Remote Similarity	0.625	NPC475710
Remote Similarity	0.625	NPC155429
Remote Similarity	0.625	NPC7435
Remote Similarity	0.6235	NPC95868
Remote Similarity	0.622	NPC98976
Remote Similarity	0.6212	NPC11150
Remote Similarity	0.6207	NPC119677
Remote Similarity	0.6207	NPC270507
Remote Similarity	0.62	NPC472700
Remote Similarity	0.62	NPC472699
Remote Similarity	0.6196	NPC79917
Remote Similarity	0.619	NPC2785
Remote Similarity	0.619	NPC285470
Remote Similarity	0.619	NPC36342
Remote Similarity	0.6186	NPC474582
Remote Similarity	0.618	NPC474211
Remote Similarity	0.618	NPC93843
Remote Similarity	0.6163	NPC273033
Remote Similarity	0.6163	NPC12936
Remote Similarity	0.6163	NPC303245
Remote Similarity	0.6163	NPC145053
Remote Similarity	0.6154	NPC298115
Remote Similarity	0.6146	NPC120393
Remote Similarity	0.6145	NPC175393
Remote Similarity	0.6139	NPC472683
Remote Similarity	0.6139	NPC472696
Remote Similarity	0.6139	NPC472695
Remote Similarity	0.6139	NPC472701
Remote Similarity	0.6136	NPC168855
Remote Similarity	0.6136	NPC304538
Remote Similarity	0.6125	NPC219246
Remote Similarity	0.6118	NPC170484
Remote Similarity	0.6118	NPC300205
Remote Similarity	0.6111	NPC322387
Remote Similarity	0.6111	NPC69057
Remote Similarity	0.6105	NPC469893
Remote Similarity	0.6092	NPC475199
Remote Similarity	0.6092	NPC323103
Remote Similarity	0.6092	NPC283012
Remote Similarity	0.6087	NPC84288
Remote Similarity	0.6087	NPC277277
Remote Similarity	0.6087	NPC274455
Remote Similarity	0.6087	NPC26224
Remote Similarity	0.6087	NPC86670

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	198.14
ALogP	1.8569
MLogP	3.11
XLogP	7.984
HDA	0
HBD	0
Rotatable Bonds	5
TPSA	0
RO5 Violation	1