NPASS drugs

Drug Information

Drug ID:	NPD2686
Drug Name:	Artemotil
Molecular Formula:	C17H28O5
Canonical SMILES:	CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
Standard InCHI:	InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1
Standard InCHIKey:	NLYNIRQVMRLPIQ-XQLAAWPRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2686

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	255
0.1-0.2	2985
0.2-0.3	9154
0.3-0.4	9931
0.4-0.5	5266
0.5-0.6	2678
0.6-0.7	575
0.7-0.8	31
0.8-0.85	8
0.85-0.9	0
0.9-0.95	4
0.95-1	3

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	NPC29005
High Similarity	1.0	NPC5209
High Similarity	1.0	NPC51956
High Similarity	0.9275	NPC53868
High Similarity	0.9275	NPC209666
High Similarity	0.9275	NPC31046
High Similarity	0.9275	NPC200167
Intermediate Similarity	0.8442	NPC67158
Intermediate Similarity	0.8442	NPC30102
Intermediate Similarity	0.8442	NPC128816
Intermediate Similarity	0.8421	NPC260977
Intermediate Similarity	0.8421	NPC30443
Intermediate Similarity	0.8421	NPC285480
Intermediate Similarity	0.8421	NPC45256
Intermediate Similarity	0.8026	NPC177343
Intermediate Similarity	0.7821	NPC60568
Intermediate Similarity	0.7733	NPC166250
Intermediate Similarity	0.76	NPC123122
Intermediate Similarity	0.7564	NPC272841
Intermediate Similarity	0.7531	NPC241959
Intermediate Similarity	0.75	NPC308489
Intermediate Similarity	0.7375	NPC471216
Intermediate Similarity	0.7375	NPC471217
Intermediate Similarity	0.7349	NPC290612
Intermediate Similarity	0.7333	NPC471879
Intermediate Similarity	0.7308	NPC107963
Intermediate Similarity	0.7284	NPC71541
Intermediate Similarity	0.7262	NPC471410
Intermediate Similarity	0.7262	NPC471411
Intermediate Similarity	0.7209	NPC131466
Intermediate Similarity	0.7176	NPC140446
Intermediate Similarity	0.7176	NPC43912
Intermediate Similarity	0.7143	NPC476718
Intermediate Similarity	0.7125	NPC477577
Intermediate Similarity	0.7111	NPC148872
Intermediate Similarity	0.7108	NPC470070
Intermediate Similarity	0.7073	NPC476494
Intermediate Similarity	0.7059	NPC107603
Intermediate Similarity	0.7059	NPC268633
Intermediate Similarity	0.7045	NPC229801
Intermediate Similarity	0.7045	NPC210759
Intermediate Similarity	0.7045	NPC307167
Intermediate Similarity	0.7037	NPC170595
Intermediate Similarity	0.7024	NPC474156
Intermediate Similarity	0.7011	NPC82955
Intermediate Similarity	0.7	NPC132998
Remote Similarity	0.6977	NPC472396
Remote Similarity	0.6966	NPC323231
Remote Similarity	0.6966	NPC171741
Remote Similarity	0.6966	NPC224003
Remote Similarity	0.6966	NPC470623
Remote Similarity	0.6966	NPC18724
Remote Similarity	0.6951	NPC186588
Remote Similarity	0.6951	NPC475456
Remote Similarity	0.6933	NPC477754
Remote Similarity	0.6933	NPC477761
Remote Similarity	0.6933	NPC477760
Remote Similarity	0.6933	NPC477759
Remote Similarity	0.6933	NPC477758
Remote Similarity	0.6933	NPC179823
Remote Similarity	0.6932	NPC261990
Remote Similarity	0.6932	NPC65550
Remote Similarity	0.6932	NPC474249
Remote Similarity	0.6932	NPC279329
Remote Similarity	0.6897	NPC281004
Remote Similarity	0.6889	NPC309866
Remote Similarity	0.6889	NPC305418
Remote Similarity	0.6889	NPC45959
Remote Similarity	0.6889	NPC252253
Remote Similarity	0.6889	NPC267238
Remote Similarity	0.6889	NPC253611
Remote Similarity	0.6889	NPC471373
Remote Similarity	0.6889	NPC77717
Remote Similarity	0.6889	NPC148593
Remote Similarity	0.6875	NPC279575
Remote Similarity	0.686	NPC474008
Remote Similarity	0.6854	NPC473830
Remote Similarity	0.6854	NPC289361
Remote Similarity	0.6854	NPC59006
Remote Similarity	0.6854	NPC293609
Remote Similarity	0.6854	NPC204881
Remote Similarity	0.6854	NPC36372
Remote Similarity	0.6824	NPC166279
Remote Similarity	0.6824	NPC18953
Remote Similarity	0.6818	NPC473472
Remote Similarity	0.6818	NPC102725
Remote Similarity	0.6813	NPC106701
Remote Similarity	0.6813	NPC471425
Remote Similarity	0.6813	NPC471424
Remote Similarity	0.6813	NPC471429
Remote Similarity	0.6813	NPC94582
Remote Similarity	0.6813	NPC92196
Remote Similarity	0.6813	NPC189575
Remote Similarity	0.6813	NPC205129
Remote Similarity	0.6813	NPC477494
Remote Similarity	0.6813	NPC57964
Remote Similarity	0.68	NPC477756
Remote Similarity	0.68	NPC477764
Remote Similarity	0.68	NPC477752
Remote Similarity	0.68	NPC477751
Remote Similarity	0.679	NPC476719
Remote Similarity	0.6786	NPC470611
Remote Similarity	0.6778	NPC144790
Remote Similarity	0.6778	NPC149400
Remote Similarity	0.6778	NPC137004
Remote Similarity	0.6778	NPC172838
Remote Similarity	0.6778	NPC473726
Remote Similarity	0.6778	NPC167644
Remote Similarity	0.6778	NPC88962
Remote Similarity	0.6778	NPC277774
Remote Similarity	0.6778	NPC311246
Remote Similarity	0.6742	NPC473542
Remote Similarity	0.6742	NPC223143
Remote Similarity	0.6739	NPC237071
Remote Similarity	0.6739	NPC304011
Remote Similarity	0.6739	NPC142264
Remote Similarity	0.6739	NPC203434
Remote Similarity	0.6739	NPC476510
Remote Similarity	0.6739	NPC139271
Remote Similarity	0.6739	NPC238796
Remote Similarity	0.6709	NPC470660
Remote Similarity	0.6709	NPC470659
Remote Similarity	0.6706	NPC213737
Remote Similarity	0.6706	NPC475820
Remote Similarity	0.6706	NPC474346
Remote Similarity	0.6706	NPC474284
Remote Similarity	0.6706	NPC474253
Remote Similarity	0.6705	NPC470872
Remote Similarity	0.6705	NPC221993
Remote Similarity	0.6703	NPC30687
Remote Similarity	0.6703	NPC24960
Remote Similarity	0.6703	NPC253268
Remote Similarity	0.6703	NPC178949
Remote Similarity	0.6703	NPC175
Remote Similarity	0.6703	NPC291547
Remote Similarity	0.6703	NPC477224
Remote Similarity	0.6703	NPC473851
Remote Similarity	0.6703	NPC312678
Remote Similarity	0.6703	NPC113500
Remote Similarity	0.6703	NPC131693
Remote Similarity	0.6703	NPC174024
Remote Similarity	0.6703	NPC473503
Remote Similarity	0.6703	NPC179859
Remote Similarity	0.6703	NPC475436
Remote Similarity	0.6703	NPC151214
Remote Similarity	0.6703	NPC473774
Remote Similarity	0.6703	NPC191915
Remote Similarity	0.6703	NPC96736
Remote Similarity	0.6703	NPC3538
Remote Similarity	0.6667	NPC476668
Remote Similarity	0.6667	NPC149966
Remote Similarity	0.6667	NPC470028
Remote Similarity	0.6667	NPC477222
Remote Similarity	0.6667	NPC470836
Remote Similarity	0.6667	NPC473637
Remote Similarity	0.6667	NPC233649
Remote Similarity	0.6667	NPC477223
Remote Similarity	0.6667	NPC471368
Remote Similarity	0.6667	NPC5632
Remote Similarity	0.663	NPC469710
Remote Similarity	0.663	NPC473067
Remote Similarity	0.663	NPC473065
Remote Similarity	0.663	NPC474399
Remote Similarity	0.663	NPC473064
Remote Similarity	0.6629	NPC20822
Remote Similarity	0.6627	NPC477287
Remote Similarity	0.6596	NPC471374
Remote Similarity	0.6596	NPC471375
Remote Similarity	0.6596	NPC209798
Remote Similarity	0.6593	NPC325828
Remote Similarity	0.6593	NPC477547
Remote Similarity	0.6593	NPC250393
Remote Similarity	0.6593	NPC177834
Remote Similarity	0.6593	NPC297348
Remote Similarity	0.6593	NPC477451
Remote Similarity	0.6593	NPC35164
Remote Similarity	0.6593	NPC234352
Remote Similarity	0.6593	NPC249204
Remote Similarity	0.6593	NPC476669
Remote Similarity	0.6593	NPC48339
Remote Similarity	0.6593	NPC141769
Remote Similarity	0.6591	NPC161928
Remote Similarity	0.6591	NPC210658
Remote Similarity	0.6591	NPC110365
Remote Similarity	0.6591	NPC45833
Remote Similarity	0.6591	NPC62202
Remote Similarity	0.6591	NPC213658
Remote Similarity	0.6588	NPC208912
Remote Similarity	0.6588	NPC296734
Remote Similarity	0.6588	NPC2096
Remote Similarity	0.6585	NPC188793
Remote Similarity	0.6559	NPC472989
Remote Similarity	0.6559	NPC296936
Remote Similarity	0.6559	NPC121453
Remote Similarity	0.6559	NPC473287
Remote Similarity	0.6559	NPC252056
Remote Similarity	0.6559	NPC90583
Remote Similarity	0.6552	NPC273290
Remote Similarity	0.6552	NPC232044
Remote Similarity	0.6552	NPC235402

Drug Structure

NPD2686 OpenBabel08211702172D 22 25 0 0 1 0 0 0 0 0999 V2000 -4.1570 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 0.5656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4113 -0.7613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2787 -0.0367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7256 -0.2937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4734 -1.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9325 -1.6151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9325 -1.6151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9325 -0.5384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4756 -1.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -0.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 2 1 1 0 0 0 10 12 1 0 0 0 0 11 3 1 6 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 6 0 0 0 13 17 1 6 0 0 0 14 18 1 6 0 0 0 14 19 1 0 0 0 0 15 17 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 4 1 1 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 1 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	312.19
ALogP	0.9076
MLogP	2.78
XLogP	3.757
HDA	5
HBD	0
Rotatable Bonds	6
TPSA	46.15
RO5 Violation	0