NPASS drugs

Drug Information

Drug ID:	NPD9410
Drug Name:
Molecular Formula:	C8H12O
Canonical SMILES:	C=CC1CCC2C(C1)O2
Standard InCHI:	InChI=1S/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2
Standard InCHIKey:	SLJFKNONPLNAPF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9410

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	90
0.1-0.2	2256
0.2-0.3	11712
0.3-0.4	10223
0.4-0.5	5714
0.5-0.6	862
0.6-0.7	31
0.7-0.8	2
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	0.7963	NPC210316
Intermediate Similarity	0.7037	NPC251335
Remote Similarity	0.6842	NPC223604
Remote Similarity	0.6786	NPC165755
Remote Similarity	0.678	NPC240206
Remote Similarity	0.6667	NPC224987
Remote Similarity	0.661	NPC101285
Remote Similarity	0.661	NPC13789
Remote Similarity	0.661	NPC65786
Remote Similarity	0.661	NPC27853
Remote Similarity	0.661	NPC7491
Remote Similarity	0.6552	NPC84824
Remote Similarity	0.6552	NPC67508
Remote Similarity	0.6349	NPC283247
Remote Similarity	0.6346	NPC15162
Remote Similarity	0.625	NPC140233
Remote Similarity	0.625	NPC287744
Remote Similarity	0.6212	NPC476650
Remote Similarity	0.6182	NPC100445
Remote Similarity	0.6143	NPC71152
Remote Similarity	0.6129	NPC83838
Remote Similarity	0.6129	NPC143810
Remote Similarity	0.6119	NPC471238
Remote Similarity	0.6094	NPC50435
Remote Similarity	0.6038	NPC269862
Remote Similarity	0.6032	NPC127824
Remote Similarity	0.6029	NPC74722
Remote Similarity	0.6029	NPC9942
Remote Similarity	0.6029	NPC304690
Remote Similarity	0.6	NPC144650
Remote Similarity	0.6	NPC300189
Remote Similarity	0.6	NPC68656
Remote Similarity	0.6	NPC225415
Remote Similarity	0.5972	NPC476607
Remote Similarity	0.597	NPC474477
Remote Similarity	0.5965	NPC289388
Remote Similarity	0.5965	NPC142103
Remote Similarity	0.5938	NPC228574
Remote Similarity	0.5938	NPC294304
Remote Similarity	0.5902	NPC170780
Remote Similarity	0.5902	NPC39068
Remote Similarity	0.5882	NPC96484
Remote Similarity	0.5882	NPC139785
Remote Similarity	0.5862	NPC244452
Remote Similarity	0.5857	NPC471272
Remote Similarity	0.5857	NPC471268
Remote Similarity	0.5857	NPC471271
Remote Similarity	0.5849	NPC46248
Remote Similarity	0.5849	NPC249801
Remote Similarity	0.5821	NPC469328
Remote Similarity	0.5821	NPC475897
Remote Similarity	0.5821	NPC473929
Remote Similarity	0.5821	NPC42630
Remote Similarity	0.5818	NPC87439
Remote Similarity	0.5818	NPC210560
Remote Similarity	0.5818	NPC24824
Remote Similarity	0.5818	NPC165651
Remote Similarity	0.5811	NPC52755
Remote Similarity	0.5811	NPC476314
Remote Similarity	0.5797	NPC329656
Remote Similarity	0.5797	NPC239373
Remote Similarity	0.5797	NPC329989
Remote Similarity	0.5797	NPC210323
Remote Similarity	0.5789	NPC234597
Remote Similarity	0.5781	NPC240506
Remote Similarity	0.5781	NPC19241
Remote Similarity	0.5775	NPC68443
Remote Similarity	0.5775	NPC182717
Remote Similarity	0.5763	NPC294358
Remote Similarity	0.5763	NPC170167
Remote Similarity	0.5763	NPC40417
Remote Similarity	0.5758	NPC219940
Remote Similarity	0.5758	NPC101128
Remote Similarity	0.5741	NPC144891
Remote Similarity	0.5738	NPC130209
Remote Similarity	0.5738	NPC148163
Remote Similarity	0.5738	NPC251666
Remote Similarity	0.5738	NPC148216
Remote Similarity	0.5738	NPC232247
Remote Similarity	0.5735	NPC33583
Remote Similarity	0.5735	NPC161612
Remote Similarity	0.5735	NPC269077
Remote Similarity	0.5735	NPC139207
Remote Similarity	0.5735	NPC185874
Remote Similarity	0.5735	NPC259299
Remote Similarity	0.5735	NPC253303
Remote Similarity	0.5714	NPC152438
Remote Similarity	0.5714	NPC41180
Remote Similarity	0.5714	NPC145498
Remote Similarity	0.5714	NPC259858
Remote Similarity	0.5714	NPC92801
Remote Similarity	0.5694	NPC243342
Remote Similarity	0.5694	NPC476649
Remote Similarity	0.5694	NPC477138
Remote Similarity	0.5694	NPC91858
Remote Similarity	0.5692	NPC79576
Remote Similarity	0.5692	NPC194208
Remote Similarity	0.5692	NPC225342
Remote Similarity	0.5692	NPC282694
Remote Similarity	0.569	NPC131623
Remote Similarity	0.5676	NPC169994
Remote Similarity	0.5676	NPC470750
Remote Similarity	0.5676	NPC470751
Remote Similarity	0.5672	NPC208198
Remote Similarity	0.5672	NPC11555
Remote Similarity	0.5672	NPC300442
Remote Similarity	0.5672	NPC2728
Remote Similarity	0.5672	NPC64123
Remote Similarity	0.5672	NPC172613
Remote Similarity	0.5672	NPC282619
Remote Similarity	0.5672	NPC60837
Remote Similarity	0.5672	NPC473722
Remote Similarity	0.5658	NPC268827
Remote Similarity	0.5652	NPC2648
Remote Similarity	0.5652	NPC208999
Remote Similarity	0.5652	NPC244790
Remote Similarity	0.5652	NPC305698
Remote Similarity	0.5652	NPC276616
Remote Similarity	0.5652	NPC245795
Remote Similarity	0.5645	NPC141699
Remote Similarity	0.5645	NPC24443
Remote Similarity	0.5645	NPC48891
Remote Similarity	0.5641	NPC477978
Remote Similarity	0.5634	NPC164022
Remote Similarity	0.5634	NPC167706
Remote Similarity	0.5634	NPC242992
Remote Similarity	0.5634	NPC477792
Remote Similarity	0.5634	NPC23954
Remote Similarity	0.5634	NPC110799
Remote Similarity	0.5634	NPC242001
Remote Similarity	0.5616	NPC103822
Remote Similarity	0.5616	NPC291503
Remote Similarity	0.5616	NPC475861
Remote Similarity	0.5606	NPC217940
Remote Similarity	0.56	NPC68119
Remote Similarity	0.56	NPC13823
Remote Similarity	0.56	NPC184737

Drug Structure

External Identifiers

TTD	DNCL002804
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	7832
ChEBI
CAS Number

Drug Properties

Molecular Weight	124.09
ALogP	0.3697
MLogP	2.23
XLogP	1.813
HDA	1
HBD	0
Rotatable Bonds	1
TPSA	12.53
RO5 Violation	0