NPASS drugs

Drug Information

Drug ID:	NPD6410
Drug Name:
Molecular Formula:	C25H38O3
Canonical SMILES:	CCCCCCC(c1cc(O)c2c(c1)OC([C@@H]1[C@@H]2CC(=CC1)CO)(C)C)(C)C
Standard InCHI:	InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1
Standard InCHIKey:	SSQJFGMEZBFMNV-PMACEKPBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6410

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	265
0.1-0.2	1122
0.2-0.3	2161
0.3-0.4	5403
0.4-0.5	8040
0.5-0.6	3024
0.6-0.7	6844
0.7-0.8	3654
0.8-0.85	317
0.85-0.9	51
0.9-0.95	5
0.95-1	4

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	0.96	NPC472795
High Similarity	0.96	NPC472796
High Similarity	0.952	NPC211179
High Similarity	0.952	NPC38604
High Similarity	0.9431	NPC96940
High Similarity	0.9291	NPC472797
High Similarity	0.9091	NPC472800
High Similarity	0.9077	NPC472798
High Similarity	0.9	NPC472590
High Similarity	0.8992	NPC222108
High Similarity	0.8992	NPC96719
High Similarity	0.8976	NPC476254
High Similarity	0.8976	NPC131397
High Similarity	0.896	NPC212965
High Similarity	0.8889	NPC120638
High Similarity	0.888	NPC218753
High Similarity	0.8846	NPC16577
High Similarity	0.8777	NPC471608
High Similarity	0.8722	NPC469610
High Similarity	0.872	NPC137294
High Similarity	0.872	NPC85895
High Similarity	0.8712	NPC160623
High Similarity	0.8702	NPC93962
High Similarity	0.8692	NPC473134
High Similarity	0.8692	NPC46978
High Similarity	0.8682	NPC293801
High Similarity	0.8672	NPC261992
High Similarity	0.8667	NPC327735
High Similarity	0.8647	NPC469611
High Similarity	0.8626	NPC38664
High Similarity	0.8626	NPC53986
High Similarity	0.8615	NPC230479
High Similarity	0.8615	NPC283049
High Similarity	0.8615	NPC26879
High Similarity	0.8615	NPC50315
High Similarity	0.8605	NPC270030
High Similarity	0.8594	NPC188997
High Similarity	0.8594	NPC18128
High Similarity	0.8594	NPC77789
High Similarity	0.8571	NPC8899
High Similarity	0.8571	NPC472457
High Similarity	0.8571	NPC244888
High Similarity	0.8571	NPC68205
High Similarity	0.8571	NPC293203
High Similarity	0.8571	NPC118683
High Similarity	0.8571	NPC164804
High Similarity	0.8571	NPC181497
High Similarity	0.8571	NPC184302
High Similarity	0.8571	NPC90645
High Similarity	0.8571	NPC211413
High Similarity	0.8571	NPC271945
High Similarity	0.8531	NPC158784
High Similarity	0.8529	NPC126101
High Similarity	0.8521	NPC212142
High Similarity	0.8519	NPC473107
High Similarity	0.8516	NPC193364
High Similarity	0.8516	NPC54972
High Similarity	0.8507	NPC13005
High Similarity	0.8504	NPC474131
High Similarity	0.85	NPC473845
Intermediate Similarity	0.8496	NPC27187
Intermediate Similarity	0.8496	NPC196193
Intermediate Similarity	0.8496	NPC470225
Intermediate Similarity	0.8492	NPC190514
Intermediate Similarity	0.8489	NPC323126
Intermediate Similarity	0.8485	NPC274717
Intermediate Similarity	0.8473	NPC276212
Intermediate Similarity	0.8472	NPC2745
Intermediate Similarity	0.8472	NPC302915
Intermediate Similarity	0.8462	NPC86502
Intermediate Similarity	0.8462	NPC106914
Intermediate Similarity	0.8462	NPC134195
Intermediate Similarity	0.8462	NPC197351
Intermediate Similarity	0.8462	NPC246648
Intermediate Similarity	0.8456	NPC327382
Intermediate Similarity	0.845	NPC57199
Intermediate Similarity	0.845	NPC100099
Intermediate Similarity	0.845	NPC36016
Intermediate Similarity	0.845	NPC74137
Intermediate Similarity	0.8444	NPC24913
Intermediate Similarity	0.8444	NPC211352
Intermediate Similarity	0.8444	NPC177712
Intermediate Similarity	0.8444	NPC77196
Intermediate Similarity	0.8438	NPC96423
Intermediate Similarity	0.8433	NPC150011
Intermediate Similarity	0.8433	NPC164574
Intermediate Similarity	0.8433	NPC268917
Intermediate Similarity	0.8433	NPC153019
Intermediate Similarity	0.8433	NPC118114
Intermediate Similarity	0.8433	NPC196765
Intermediate Similarity	0.8433	NPC206224
Intermediate Similarity	0.8433	NPC12875
Intermediate Similarity	0.8433	NPC129784
Intermediate Similarity	0.8433	NPC300875
Intermediate Similarity	0.8433	NPC228369
Intermediate Similarity	0.8433	NPC236014
Intermediate Similarity	0.8433	NPC476166
Intermediate Similarity	0.8433	NPC280653
Intermediate Similarity	0.8433	NPC17343
Intermediate Similarity	0.8433	NPC207892
Intermediate Similarity	0.8433	NPC129106
Intermediate Similarity	0.8425	NPC51341
Intermediate Similarity	0.8425	NPC32152
Intermediate Similarity	0.8417	NPC35216
Intermediate Similarity	0.8414	NPC157783
Intermediate Similarity	0.8414	NPC325860
Intermediate Similarity	0.8413	NPC69261
Intermediate Similarity	0.8413	NPC33270
Intermediate Similarity	0.8409	NPC186889
Intermediate Similarity	0.8409	NPC149796
Intermediate Similarity	0.8406	NPC19869
Intermediate Similarity	0.8403	NPC195561
Intermediate Similarity	0.8397	NPC103420
Intermediate Similarity	0.8397	NPC285040
Intermediate Similarity	0.8397	NPC4286
Intermediate Similarity	0.8397	NPC105031
Intermediate Similarity	0.8397	NPC17809
Intermediate Similarity	0.8397	NPC76119
Intermediate Similarity	0.8397	NPC188022
Intermediate Similarity	0.8397	NPC102540
Intermediate Similarity	0.8387	NPC319803
Intermediate Similarity	0.8385	NPC76465
Intermediate Similarity	0.8385	NPC38761
Intermediate Similarity	0.8382	NPC97834
Intermediate Similarity	0.8382	NPC296915
Intermediate Similarity	0.8382	NPC223008
Intermediate Similarity	0.8382	NPC115335
Intermediate Similarity	0.8382	NPC225696
Intermediate Similarity	0.8382	NPC198154
Intermediate Similarity	0.8372	NPC168707
Intermediate Similarity	0.8372	NPC48623
Intermediate Similarity	0.837	NPC27578
Intermediate Similarity	0.837	NPC289624
Intermediate Similarity	0.8359	NPC232295
Intermediate Similarity	0.8346	NPC206
Intermediate Similarity	0.8346	NPC47283
Intermediate Similarity	0.8346	NPC39064
Intermediate Similarity	0.8333	NPC150624
Intermediate Similarity	0.8333	NPC114064
Intermediate Similarity	0.8333	NPC170485
Intermediate Similarity	0.8333	NPC82299
Intermediate Similarity	0.8333	NPC134260
Intermediate Similarity	0.8321	NPC248557
Intermediate Similarity	0.831	NPC469557
Intermediate Similarity	0.8309	NPC85435
Intermediate Similarity	0.8309	NPC92805
Intermediate Similarity	0.8296	NPC162801
Intermediate Similarity	0.8296	NPC103799
Intermediate Similarity	0.8296	NPC469907
Intermediate Similarity	0.8296	NPC471517
Intermediate Similarity	0.8295	NPC45663
Intermediate Similarity	0.8293	NPC168657
Intermediate Similarity	0.8288	NPC476452
Intermediate Similarity	0.8286	NPC265075
Intermediate Similarity	0.8286	NPC71046
Intermediate Similarity	0.8284	NPC134360
Intermediate Similarity	0.8281	NPC471449
Intermediate Similarity	0.8273	NPC70682
Intermediate Similarity	0.8273	NPC260741
Intermediate Similarity	0.8273	NPC475836
Intermediate Similarity	0.8273	NPC471388
Intermediate Similarity	0.8271	NPC473221
Intermediate Similarity	0.8268	NPC221549
Intermediate Similarity	0.8268	NPC219070
Intermediate Similarity	0.8268	NPC187993
Intermediate Similarity	0.8268	NPC470759
Intermediate Similarity	0.8268	NPC238176
Intermediate Similarity	0.8268	NPC127894
Intermediate Similarity	0.8268	NPC244816
Intermediate Similarity	0.8268	NPC50521
Intermediate Similarity	0.8268	NPC15860
Intermediate Similarity	0.8264	NPC473876
Intermediate Similarity	0.8261	NPC141717
Intermediate Similarity	0.8261	NPC162659
Intermediate Similarity	0.8261	NPC265433
Intermediate Similarity	0.8261	NPC471522
Intermediate Similarity	0.8261	NPC173660
Intermediate Similarity	0.8261	NPC470802
Intermediate Similarity	0.8261	NPC270456
Intermediate Similarity	0.8261	NPC248727
Intermediate Similarity	0.8258	NPC124030
Intermediate Similarity	0.8258	NPC470726
Intermediate Similarity	0.8254	NPC53906
Intermediate Similarity	0.8254	NPC808
Intermediate Similarity	0.8248	NPC117048
Intermediate Similarity	0.8248	NPC317380
Intermediate Similarity	0.8248	NPC124085
Intermediate Similarity	0.8239	NPC469795
Intermediate Similarity	0.8231	NPC476633
Intermediate Similarity	0.8227	NPC59841
Intermediate Similarity	0.8227	NPC93640
Intermediate Similarity	0.8227	NPC204347
Intermediate Similarity	0.8227	NPC20631
Intermediate Similarity	0.8227	NPC2613
Intermediate Similarity	0.8227	NPC475891
Intermediate Similarity	0.8222	NPC262606
Intermediate Similarity	0.8217	NPC3239
Intermediate Similarity	0.8217	NPC93398
Intermediate Similarity	0.8217	NPC282255
Intermediate Similarity	0.8217	NPC258979

Drug Structure

NPD6410 OpenBabel08211709092D 30 32 0 0 1 0 0 0 0 0999 V2000 -0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 18 24 1 0 0 0 0 19 13 1 6 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 11 1 1 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000770
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107778
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.28
ALogP	-0.2777
MLogP	3.88
XLogP	6.58
HDA	1
HBD	2
Rotatable Bonds	14
TPSA	49.69
RO5 Violation	1