NPASS drugs

Drug Information

Drug ID:	NPD6082
Drug Name:
Molecular Formula:	C24H34O5
Canonical SMILES:	CCC#CC[C@@H]([C@@H](C#C[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/COCCCC(=O)O)/C2)O)C
Standard InCHI:	InChI=1S/C24H34O5/c1-3-4-5-7-17(2)22(25)10-9-20-21-15-18(14-19(21)16-23(20)26)11-13-29-12-6-8-24(27)28/h11,17,19-23,25-26H,3,6-8,12-16H2,1-2H3,(H,27,28)/b18-11+/t17-,19-,20+,21-,22+,23+/m0/s1
Standard InCHIKey:	MAUUNYHAXGTMMQ-AMXXQSRZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6082

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	112
0.1-0.2	739
0.2-0.3	3559
0.3-0.4	10941
0.4-0.5	6357
0.5-0.6	5537
0.6-0.7	3383
0.7-0.8	259
0.8-0.85	3
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	0.8353	NPC472473
Intermediate Similarity	0.8072	NPC476439
Intermediate Similarity	0.8	NPC472470
Intermediate Similarity	0.7875	NPC101622
Intermediate Similarity	0.7789	NPC161493
Intermediate Similarity	0.7778	NPC4299
Intermediate Similarity	0.7766	NPC67584
Intermediate Similarity	0.7766	NPC52044
Intermediate Similarity	0.7765	NPC323249
Intermediate Similarity	0.7765	NPC39547
Intermediate Similarity	0.7765	NPC260814
Intermediate Similarity	0.7765	NPC27949
Intermediate Similarity	0.7701	NPC316844
Intermediate Similarity	0.7701	NPC47031
Intermediate Similarity	0.7701	NPC472471
Intermediate Similarity	0.7701	NPC88735
Intermediate Similarity	0.7684	NPC213078
Intermediate Similarity	0.7674	NPC226226
Intermediate Similarity	0.7674	NPC201225
Intermediate Similarity	0.7674	NPC55304
Intermediate Similarity	0.766	NPC472467
Intermediate Similarity	0.7614	NPC7414
Intermediate Similarity	0.7614	NPC89555
Intermediate Similarity	0.7604	NPC477949
Intermediate Similarity	0.7582	NPC471657
Intermediate Similarity	0.7582	NPC45957
Intermediate Similarity	0.7582	NPC316629
Intermediate Similarity	0.7579	NPC213698
Intermediate Similarity	0.7579	NPC20546
Intermediate Similarity	0.7551	NPC477950
Intermediate Similarity	0.7529	NPC476317
Intermediate Similarity	0.7529	NPC279537
Intermediate Similarity	0.7529	NPC472472
Intermediate Similarity	0.7527	NPC37607
Intermediate Similarity	0.7527	NPC472466
Intermediate Similarity	0.7527	NPC301969
Intermediate Similarity	0.75	NPC294480
Intermediate Similarity	0.75	NPC52861
Intermediate Similarity	0.7474	NPC127019
Intermediate Similarity	0.7471	NPC89128
Intermediate Similarity	0.747	NPC472254
Intermediate Similarity	0.7447	NPC472468
Intermediate Similarity	0.7447	NPC475925
Intermediate Similarity	0.7444	NPC476804
Intermediate Similarity	0.7444	NPC37005
Intermediate Similarity	0.7444	NPC154893
Intermediate Similarity	0.7444	NPC16887
Intermediate Similarity	0.7444	NPC53011
Intermediate Similarity	0.7439	NPC22301
Intermediate Similarity	0.7423	NPC475894
Intermediate Similarity	0.7412	NPC113639
Intermediate Similarity	0.74	NPC474775
Intermediate Similarity	0.7396	NPC476488
Intermediate Similarity	0.7396	NPC476487
Intermediate Similarity	0.7396	NPC170120
Intermediate Similarity	0.7391	NPC312215
Intermediate Similarity	0.7386	NPC80622
Intermediate Similarity	0.7386	NPC115418
Intermediate Similarity	0.7381	NPC477085
Intermediate Similarity	0.7374	NPC150923
Intermediate Similarity	0.7374	NPC474327
Intermediate Similarity	0.7368	NPC37816
Intermediate Similarity	0.7363	NPC255307
Intermediate Similarity	0.7347	NPC221615
Intermediate Similarity	0.734	NPC123854
Intermediate Similarity	0.7333	NPC477667
Intermediate Similarity	0.7326	NPC469880
Intermediate Similarity	0.732	NPC18019
Intermediate Similarity	0.732	NPC24956
Intermediate Similarity	0.7317	NPC224532
Intermediate Similarity	0.7312	NPC247406
Intermediate Similarity	0.7312	NPC48866
Intermediate Similarity	0.7312	NPC183546
Intermediate Similarity	0.7303	NPC59994
Intermediate Similarity	0.7303	NPC470241
Intermediate Similarity	0.7303	NPC112868
Intermediate Similarity	0.7303	NPC78677
Intermediate Similarity	0.7292	NPC323008
Intermediate Similarity	0.7292	NPC470013
Intermediate Similarity	0.7292	NPC262133
Intermediate Similarity	0.7292	NPC90453
Intermediate Similarity	0.7292	NPC470010
Intermediate Similarity	0.7292	NPC198853
Intermediate Similarity	0.7292	NPC477131
Intermediate Similarity	0.7292	NPC7165
Intermediate Similarity	0.7283	NPC212843
Intermediate Similarity	0.7283	NPC305475
Intermediate Similarity	0.7283	NPC137253
Intermediate Similarity	0.7283	NPC469483
Intermediate Similarity	0.7283	NPC475461
Intermediate Similarity	0.7283	NPC477668
Intermediate Similarity	0.7273	NPC86971
Intermediate Similarity	0.7263	NPC154101
Intermediate Similarity	0.7263	NPC45269
Intermediate Similarity	0.7263	NPC131209
Intermediate Similarity	0.7263	NPC221282
Intermediate Similarity	0.7263	NPC290651
Intermediate Similarity	0.7263	NPC133698
Intermediate Similarity	0.7262	NPC477086
Intermediate Similarity	0.7262	NPC477087
Intermediate Similarity	0.7253	NPC82297
Intermediate Similarity	0.7253	NPC141193
Intermediate Similarity	0.7253	NPC156485
Intermediate Similarity	0.7253	NPC191476
Intermediate Similarity	0.7253	NPC114979
Intermediate Similarity	0.7253	NPC474776
Intermediate Similarity	0.7253	NPC96259
Intermediate Similarity	0.7245	NPC57416
Intermediate Similarity	0.7245	NPC69385
Intermediate Similarity	0.7245	NPC107243
Intermediate Similarity	0.7241	NPC7563
Intermediate Similarity	0.7241	NPC116177
Intermediate Similarity	0.7241	NPC320630
Intermediate Similarity	0.7241	NPC84360
Intermediate Similarity	0.7234	NPC473647
Intermediate Similarity	0.7234	NPC215556
Intermediate Similarity	0.7234	NPC212664
Intermediate Similarity	0.7234	NPC268298
Intermediate Similarity	0.7234	NPC155479
Intermediate Similarity	0.7216	NPC472469
Intermediate Similarity	0.7209	NPC329852
Intermediate Similarity	0.7204	NPC237540
Intermediate Similarity	0.7204	NPC167877
Intermediate Similarity	0.7195	NPC472266
Intermediate Similarity	0.7191	NPC200446
Intermediate Similarity	0.7174	NPC287015
Intermediate Similarity	0.7174	NPC165162
Intermediate Similarity	0.7174	NPC30984
Intermediate Similarity	0.7174	NPC78089
Intermediate Similarity	0.7174	NPC146850
Intermediate Similarity	0.7172	NPC222011
Intermediate Similarity	0.7159	NPC128276
Intermediate Similarity	0.7159	NPC93763
Intermediate Similarity	0.7159	NPC108816
Intermediate Similarity	0.7159	NPC470944
Intermediate Similarity	0.7158	NPC297474
Intermediate Similarity	0.7158	NPC129419
Intermediate Similarity	0.7158	NPC46281
Intermediate Similarity	0.7158	NPC54065
Intermediate Similarity	0.7158	NPC469368
Intermediate Similarity	0.7158	NPC216284
Intermediate Similarity	0.7158	NPC473448
Intermediate Similarity	0.7157	NPC473577
Intermediate Similarity	0.7157	NPC475585
Intermediate Similarity	0.7157	NPC474550
Intermediate Similarity	0.7143	NPC245665
Intermediate Similarity	0.7143	NPC131669
Intermediate Similarity	0.7143	NPC169575
Intermediate Similarity	0.7143	NPC111409
Intermediate Similarity	0.7143	NPC40746
Intermediate Similarity	0.7143	NPC473390
Intermediate Similarity	0.7129	NPC200672
Intermediate Similarity	0.7129	NPC214714
Intermediate Similarity	0.7129	NPC118405
Intermediate Similarity	0.7128	NPC79549
Intermediate Similarity	0.7128	NPC476805
Intermediate Similarity	0.7128	NPC207114
Intermediate Similarity	0.7128	NPC217983
Intermediate Similarity	0.7128	NPC91248
Intermediate Similarity	0.7128	NPC476803
Intermediate Similarity	0.7126	NPC310643
Intermediate Similarity	0.7113	NPC281775
Intermediate Similarity	0.7111	NPC474894
Intermediate Similarity	0.7111	NPC191711
Intermediate Similarity	0.7111	NPC24417
Intermediate Similarity	0.7111	NPC471325
Intermediate Similarity	0.7097	NPC107787
Intermediate Similarity	0.7097	NPC309757
Intermediate Similarity	0.7097	NPC236692
Intermediate Similarity	0.7097	NPC329692
Intermediate Similarity	0.7097	NPC67493
Intermediate Similarity	0.7097	NPC64153
Intermediate Similarity	0.7097	NPC150755
Intermediate Similarity	0.7093	NPC474758
Intermediate Similarity	0.7093	NPC294434
Intermediate Similarity	0.7093	NPC472966
Intermediate Similarity	0.7093	NPC259599
Intermediate Similarity	0.7093	NPC117746
Intermediate Similarity	0.7093	NPC140287
Intermediate Similarity	0.7093	NPC15499
Intermediate Similarity	0.7087	NPC475290
Intermediate Similarity	0.7087	NPC470980
Intermediate Similarity	0.7083	NPC171360
Intermediate Similarity	0.7083	NPC30515
Intermediate Similarity	0.7083	NPC29821
Intermediate Similarity	0.7083	NPC63193
Intermediate Similarity	0.7083	NPC234335
Intermediate Similarity	0.7083	NPC293001
Intermediate Similarity	0.7083	NPC133888
Intermediate Similarity	0.7083	NPC35959
Intermediate Similarity	0.7083	NPC57304
Intermediate Similarity	0.7079	NPC477088
Intermediate Similarity	0.7079	NPC325869
Intermediate Similarity	0.7079	NPC209995
Intermediate Similarity	0.7079	NPC98557
Intermediate Similarity	0.7079	NPC182550
Intermediate Similarity	0.7079	NPC469620
Intermediate Similarity	0.7079	NPC167881
Intermediate Similarity	0.7079	NPC469690
Intermediate Similarity	0.7079	NPC470244

Drug Structure

NPD6082 OpenBabel08211708292D 32 33 0 0 1 0 0 0 0 0999 V2000 0.1538 -6.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -3.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -6.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -5.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -5.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 3.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -4.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 4.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -3.3871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4499 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 1.1597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1538 0.0770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1592 0.1815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6538 -2.5211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5605 0.9905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5084 5.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -2.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 5.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 5.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 1.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 -1.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 6.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 8 24 1 0 0 0 0 9 10 3 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 29 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 2 1 6 0 0 0 17 22 1 0 0 0 0 19 14 1 1 0 0 0 19 21 1 0 0 0 0 20 9 1 6 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 15 1 1 0 0 0 22 10 1 1 0 0 0 22 25 1 0 0 0 0 23 26 1 1 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004543
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	402.24
ALogP	0.8207
MLogP	3.55
XLogP	2.403
HDA	5
HBD	3
Rotatable Bonds	13
TPSA	86.99
RO5 Violation	0