NPASS drugs

Drug Information

Drug ID:	NPD1810
Drug Name:
Molecular Formula:	C15H24O5
Canonical SMILES:	O[C@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2(C([C@H]1C)CC[C@H]4C)OO3
Standard InCHI:	InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,13-,14?,15-/m1/s1
Standard InCHIKey:	BJDCWCLMFKKGEE-KWWHLYHASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1810

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	216
0.1-0.2	2584
0.2-0.3	7928
0.3-0.4	10825
0.4-0.5	4973
0.5-0.6	3378
0.6-0.7	841
0.7-0.8	129
0.8-0.85	6
0.85-0.9	3
0.9-0.95	3
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	1.0	NPC200167
High Similarity	1.0	NPC53868
High Similarity	1.0	NPC209666
High Similarity	1.0	NPC31046
High Similarity	0.9275	NPC5209
High Similarity	0.9275	NPC51956
High Similarity	0.9275	NPC29005
High Similarity	0.859	NPC67158
High Similarity	0.859	NPC128816
High Similarity	0.859	NPC30102
Intermediate Similarity	0.8421	NPC177343
Intermediate Similarity	0.8133	NPC166250
Intermediate Similarity	0.8101	NPC285480
Intermediate Similarity	0.8101	NPC30443
Intermediate Similarity	0.8101	NPC260977
Intermediate Similarity	0.8101	NPC45256
Intermediate Similarity	0.7949	NPC272841
Intermediate Similarity	0.7901	NPC241959
Intermediate Similarity	0.7895	NPC308489
Intermediate Similarity	0.7733	NPC471879
Intermediate Similarity	0.7711	NPC290612
Intermediate Similarity	0.7692	NPC107963
Intermediate Similarity	0.7619	NPC471410
Intermediate Similarity	0.7619	NPC471411
Intermediate Similarity	0.7558	NPC131466
Intermediate Similarity	0.7531	NPC60568
Intermediate Similarity	0.7531	NPC186588
Intermediate Similarity	0.7529	NPC140446
Intermediate Similarity	0.7529	NPC43912
Intermediate Similarity	0.75	NPC477577
Intermediate Similarity	0.747	NPC470070
Intermediate Similarity	0.7412	NPC268633
Intermediate Similarity	0.7412	NPC107603
Intermediate Similarity	0.7407	NPC170595
Intermediate Similarity	0.7386	NPC229801
Intermediate Similarity	0.7386	NPC307167
Intermediate Similarity	0.7386	NPC210759
Intermediate Similarity	0.7381	NPC474156
Intermediate Similarity	0.7356	NPC82955
Intermediate Similarity	0.7333	NPC477759
Intermediate Similarity	0.7333	NPC477760
Intermediate Similarity	0.7333	NPC179823
Intermediate Similarity	0.7333	NPC477758
Intermediate Similarity	0.7333	NPC477754
Intermediate Similarity	0.7333	NPC477761
Intermediate Similarity	0.7326	NPC472396
Intermediate Similarity	0.7308	NPC470660
Intermediate Similarity	0.7308	NPC470659
Intermediate Similarity	0.7303	NPC18724
Intermediate Similarity	0.7303	NPC470623
Intermediate Similarity	0.7303	NPC171741
Intermediate Similarity	0.7303	NPC224003
Intermediate Similarity	0.7303	NPC323231
Intermediate Similarity	0.7273	NPC261990
Intermediate Similarity	0.7273	NPC474249
Intermediate Similarity	0.7273	NPC65550
Intermediate Similarity	0.7273	NPC279329
Intermediate Similarity	0.725	NPC279575
Intermediate Similarity	0.7241	NPC281004
Intermediate Similarity	0.7222	NPC252253
Intermediate Similarity	0.7222	NPC253611
Intermediate Similarity	0.7222	NPC309866
Intermediate Similarity	0.7222	NPC267238
Intermediate Similarity	0.7222	NPC148593
Intermediate Similarity	0.7222	NPC77717
Intermediate Similarity	0.7222	NPC305418
Intermediate Similarity	0.7222	NPC45959
Intermediate Similarity	0.7222	NPC471373
Intermediate Similarity	0.72	NPC477752
Intermediate Similarity	0.72	NPC477756
Intermediate Similarity	0.72	NPC477764
Intermediate Similarity	0.72	NPC477751
Intermediate Similarity	0.7191	NPC473830
Intermediate Similarity	0.7191	NPC289361
Intermediate Similarity	0.7191	NPC204881
Intermediate Similarity	0.7191	NPC59006
Intermediate Similarity	0.7191	NPC36372
Intermediate Similarity	0.7191	NPC293609
Intermediate Similarity	0.7176	NPC18953
Intermediate Similarity	0.7176	NPC166279
Intermediate Similarity	0.7159	NPC473472
Intermediate Similarity	0.7159	NPC102725
Intermediate Similarity	0.7143	NPC471424
Intermediate Similarity	0.7143	NPC94582
Intermediate Similarity	0.7143	NPC477494
Intermediate Similarity	0.7143	NPC205129
Intermediate Similarity	0.7143	NPC92196
Intermediate Similarity	0.7143	NPC189575
Intermediate Similarity	0.7143	NPC106701
Intermediate Similarity	0.7143	NPC470611
Intermediate Similarity	0.7143	NPC471429
Intermediate Similarity	0.7143	NPC471425
Intermediate Similarity	0.7143	NPC57964
Intermediate Similarity	0.7111	NPC172838
Intermediate Similarity	0.7111	NPC277774
Intermediate Similarity	0.7111	NPC167644
Intermediate Similarity	0.7111	NPC311246
Intermediate Similarity	0.7111	NPC144790
Intermediate Similarity	0.7111	NPC149400
Intermediate Similarity	0.7111	NPC137004
Intermediate Similarity	0.7111	NPC88962
Intermediate Similarity	0.7111	NPC473726
Intermediate Similarity	0.7089	NPC123122
Intermediate Similarity	0.7083	NPC185116
Intermediate Similarity	0.7079	NPC223143
Intermediate Similarity	0.7079	NPC473542
Intermediate Similarity	0.7065	NPC203434
Intermediate Similarity	0.7065	NPC142264
Intermediate Similarity	0.7065	NPC304011
Intermediate Similarity	0.7065	NPC139271
Intermediate Similarity	0.7065	NPC476510
Intermediate Similarity	0.7065	NPC238796
Intermediate Similarity	0.7065	NPC237071
Intermediate Similarity	0.7059	NPC474253
Intermediate Similarity	0.7059	NPC474284
Intermediate Similarity	0.7059	NPC474346
Intermediate Similarity	0.7059	NPC475820
Intermediate Similarity	0.7059	NPC213737
Intermediate Similarity	0.7045	NPC470872
Intermediate Similarity	0.7033	NPC175
Intermediate Similarity	0.7033	NPC312678
Intermediate Similarity	0.7033	NPC473774
Intermediate Similarity	0.7033	NPC30687
Intermediate Similarity	0.7033	NPC253268
Intermediate Similarity	0.7033	NPC475436
Intermediate Similarity	0.7033	NPC473851
Intermediate Similarity	0.7033	NPC473503
Intermediate Similarity	0.7033	NPC24960
Intermediate Similarity	0.7033	NPC477224
Intermediate Similarity	0.7033	NPC191915
Intermediate Similarity	0.7033	NPC179859
Intermediate Similarity	0.7033	NPC113500
Intermediate Similarity	0.7033	NPC178949
Intermediate Similarity	0.7033	NPC174024
Intermediate Similarity	0.7033	NPC151214
Intermediate Similarity	0.7033	NPC3538
Intermediate Similarity	0.7033	NPC131693
Intermediate Similarity	0.7033	NPC96736
Intermediate Similarity	0.7033	NPC291547
Intermediate Similarity	0.7011	NPC470836
Intermediate Similarity	0.7	NPC476668
Intermediate Similarity	0.7	NPC470151
Intermediate Similarity	0.7	NPC473637
Intermediate Similarity	0.7	NPC5632
Intermediate Similarity	0.7	NPC149966
Remote Similarity	0.6989	NPC477223
Remote Similarity	0.6989	NPC233649
Remote Similarity	0.6989	NPC470028
Remote Similarity	0.6989	NPC477222
Remote Similarity	0.6966	NPC20822
Remote Similarity	0.6957	NPC474399
Remote Similarity	0.6957	NPC473065
Remote Similarity	0.6957	NPC469710
Remote Similarity	0.6957	NPC473067
Remote Similarity	0.6957	NPC473064
Remote Similarity	0.6951	NPC476719
Remote Similarity	0.6951	NPC188793
Remote Similarity	0.6941	NPC2096
Remote Similarity	0.6941	NPC296734
Remote Similarity	0.6941	NPC208912
Remote Similarity	0.6932	NPC45833
Remote Similarity	0.6932	NPC62202
Remote Similarity	0.6932	NPC213658
Remote Similarity	0.6932	NPC161928
Remote Similarity	0.6932	NPC210658
Remote Similarity	0.6932	NPC110365
Remote Similarity	0.6923	NPC476669
Remote Similarity	0.6923	NPC48339
Remote Similarity	0.6923	NPC234352
Remote Similarity	0.6923	NPC297348
Remote Similarity	0.6923	NPC249204
Remote Similarity	0.6923	NPC477451
Remote Similarity	0.6923	NPC177834
Remote Similarity	0.6923	NPC477547
Remote Similarity	0.6923	NPC141769
Remote Similarity	0.6923	NPC250393
Remote Similarity	0.6923	NPC325828
Remote Similarity	0.6915	NPC471375
Remote Similarity	0.6915	NPC209798
Remote Similarity	0.6915	NPC471374
Remote Similarity	0.6914	NPC472950
Remote Similarity	0.6914	NPC472952
Remote Similarity	0.6905	NPC471216
Remote Similarity	0.6905	NPC471217
Remote Similarity	0.6897	NPC273290
Remote Similarity	0.6897	NPC232044
Remote Similarity	0.6897	NPC235402
Remote Similarity	0.6882	NPC252056
Remote Similarity	0.6882	NPC296936
Remote Similarity	0.6882	NPC473287
Remote Similarity	0.6882	NPC121453
Remote Similarity	0.6882	NPC148872
Remote Similarity	0.6882	NPC90583
Remote Similarity	0.6882	NPC472989
Remote Similarity	0.6854	NPC128475
Remote Similarity	0.6848	NPC222731
Remote Similarity	0.6848	NPC475325
Remote Similarity	0.6848	NPC217205
Remote Similarity	0.6848	NPC471464
Remote Similarity	0.6848	NPC291203

Drug Structure

NPD1810 OpenBabel08211701082D 21 24 0 0 1 0 0 0 0 0999 V2000 -2.0352 2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 2.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.5537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4004 0.7578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2094 1.4476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7177 0.2924 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4621 1.5817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9282 1.6078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9282 1.6078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9282 0.5359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4599 1.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 0.5359 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 -4.2979 1.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 1 1 1 0 0 0 8 10 1 0 0 0 0 9 2 1 1 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 6 0 0 0 11 15 1 0 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 13 15 1 6 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 1 0 0 0 16 21 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001471
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107770
ChEBI
CAS Number

Drug Properties

Molecular Weight	284.16
ALogP	0.2487
MLogP	2.56
XLogP	2.815
HDA	5
HBD	1
Rotatable Bonds	4
TPSA	57.15
RO5 Violation	0