NPASS drugs

Drug Information

Drug ID:	NPD4748
Drug Name:	Org-4094
Molecular Formula:	C21H30O2
Canonical SMILES:	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=C1CC[C@@H](C2)O
Standard InCHI:	InChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13-,15+,17-,18+,19-,20+,21+/m1/s1
Standard InCHIKey:	YLEUWNOTNJZCBN-XAAPQAIWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4748

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	120
0.1-0.2	1219
0.2-0.3	6058
0.3-0.4	11873
0.4-0.5	4418
0.5-0.6	4340
0.6-0.7	2255
0.7-0.8	539
0.8-0.85	65
0.85-0.9	3
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
High Similarity	0.8553	NPC201373
High Similarity	0.8519	NPC201852
High Similarity	0.85	NPC22403
Intermediate Similarity	0.8481	NPC275910
Intermediate Similarity	0.8481	NPC477522
Intermediate Similarity	0.8462	NPC96319
Intermediate Similarity	0.8462	NPC73875
Intermediate Similarity	0.8375	NPC1319
Intermediate Similarity	0.8354	NPC318495
Intermediate Similarity	0.8354	NPC198968
Intermediate Similarity	0.8354	NPC214570
Intermediate Similarity	0.8354	NPC155986
Intermediate Similarity	0.8333	NPC322353
Intermediate Similarity	0.8333	NPC118508
Intermediate Similarity	0.8333	NPC121744
Intermediate Similarity	0.8293	NPC7988
Intermediate Similarity	0.8293	NPC20853
Intermediate Similarity	0.8293	NPC189972
Intermediate Similarity	0.8272	NPC26117
Intermediate Similarity	0.8228	NPC470362
Intermediate Similarity	0.8228	NPC321381
Intermediate Similarity	0.8228	NPC46160
Intermediate Similarity	0.8228	NPC107059
Intermediate Similarity	0.8228	NPC321016
Intermediate Similarity	0.8228	NPC202642
Intermediate Similarity	0.8171	NPC6707
Intermediate Similarity	0.8171	NPC150506
Intermediate Similarity	0.8148	NPC328714
Intermediate Similarity	0.8118	NPC472494
Intermediate Similarity	0.8118	NPC472491
Intermediate Similarity	0.8101	NPC288035
Intermediate Similarity	0.8101	NPC141071
Intermediate Similarity	0.8101	NPC471723
Intermediate Similarity	0.8101	NPC134847
Intermediate Similarity	0.8101	NPC230301
Intermediate Similarity	0.8101	NPC304309
Intermediate Similarity	0.8101	NPC28657
Intermediate Similarity	0.8101	NPC162742
Intermediate Similarity	0.8101	NPC136188
Intermediate Similarity	0.8101	NPC22105
Intermediate Similarity	0.8101	NPC285893
Intermediate Similarity	0.8101	NPC257347
Intermediate Similarity	0.8095	NPC124172
Intermediate Similarity	0.8095	NPC209802
Intermediate Similarity	0.8095	NPC238485
Intermediate Similarity	0.8072	NPC470614
Intermediate Similarity	0.8072	NPC1272
Intermediate Similarity	0.8072	NPC87489
Intermediate Similarity	0.8049	NPC164840
Intermediate Similarity	0.8049	NPC209944
Intermediate Similarity	0.8049	NPC241290
Intermediate Similarity	0.8025	NPC285761
Intermediate Similarity	0.8025	NPC186191
Intermediate Similarity	0.8025	NPC87604
Intermediate Similarity	0.8025	NPC205455
Intermediate Similarity	0.8025	NPC474216
Intermediate Similarity	0.8025	NPC473943
Intermediate Similarity	0.8025	NPC477514
Intermediate Similarity	0.8023	NPC271967
Intermediate Similarity	0.8	NPC300324
Intermediate Similarity	0.8	NPC134330
Intermediate Similarity	0.8	NPC474189
Intermediate Similarity	0.8	NPC113733
Intermediate Similarity	0.8	NPC189883
Intermediate Similarity	0.8	NPC318390
Intermediate Similarity	0.8	NPC129165
Intermediate Similarity	0.8	NPC474349
Intermediate Similarity	0.8	NPC240604
Intermediate Similarity	0.7976	NPC132635
Intermediate Similarity	0.7952	NPC47761
Intermediate Similarity	0.7952	NPC474531
Intermediate Similarity	0.7952	NPC264245
Intermediate Similarity	0.7931	NPC470542
Intermediate Similarity	0.7931	NPC2158
Intermediate Similarity	0.7927	NPC47982
Intermediate Similarity	0.7927	NPC80530
Intermediate Similarity	0.7927	NPC84694
Intermediate Similarity	0.7927	NPC209430
Intermediate Similarity	0.7927	NPC143182
Intermediate Similarity	0.7927	NPC273410
Intermediate Similarity	0.7927	NPC81306
Intermediate Similarity	0.7927	NPC30986
Intermediate Similarity	0.7927	NPC109546
Intermediate Similarity	0.7927	NPC28862
Intermediate Similarity	0.7907	NPC293287
Intermediate Similarity	0.7907	NPC152808
Intermediate Similarity	0.7907	NPC24277
Intermediate Similarity	0.7901	NPC34019
Intermediate Similarity	0.7882	NPC231310
Intermediate Similarity	0.7857	NPC30166
Intermediate Similarity	0.7857	NPC49964
Intermediate Similarity	0.7857	NPC202389
Intermediate Similarity	0.7848	NPC474140
Intermediate Similarity	0.7831	NPC236112
Intermediate Similarity	0.7831	NPC234193
Intermediate Similarity	0.7831	NPC13554
Intermediate Similarity	0.7831	NPC236237
Intermediate Similarity	0.7831	NPC322313
Intermediate Similarity	0.7831	NPC102253
Intermediate Similarity	0.7816	NPC472493
Intermediate Similarity	0.7805	NPC167037
Intermediate Similarity	0.7805	NPC76931
Intermediate Similarity	0.7805	NPC318136
Intermediate Similarity	0.7805	NPC42853
Intermediate Similarity	0.7805	NPC244385
Intermediate Similarity	0.7805	NPC6978
Intermediate Similarity	0.7805	NPC18603
Intermediate Similarity	0.7805	NPC307965
Intermediate Similarity	0.7805	NPC138621
Intermediate Similarity	0.7778	NPC237460
Intermediate Similarity	0.7765	NPC317458
Intermediate Similarity	0.7765	NPC475789
Intermediate Similarity	0.7765	NPC110778
Intermediate Similarity	0.7765	NPC470384
Intermediate Similarity	0.7765	NPC474634
Intermediate Similarity	0.7765	NPC477818
Intermediate Similarity	0.7765	NPC472492
Intermediate Similarity	0.7753	NPC107189
Intermediate Similarity	0.775	NPC469534
Intermediate Similarity	0.775	NPC469593
Intermediate Similarity	0.775	NPC469533
Intermediate Similarity	0.7738	NPC7505
Intermediate Similarity	0.7738	NPC474759
Intermediate Similarity	0.7738	NPC474752
Intermediate Similarity	0.7738	NPC209620
Intermediate Similarity	0.7738	NPC474731
Intermediate Similarity	0.7738	NPC474683
Intermediate Similarity	0.7738	NPC23852
Intermediate Similarity	0.7738	NPC82986
Intermediate Similarity	0.7738	NPC470383
Intermediate Similarity	0.7722	NPC110799
Intermediate Similarity	0.7711	NPC155924
Intermediate Similarity	0.7711	NPC49599
Intermediate Similarity	0.7711	NPC49627
Intermediate Similarity	0.7701	NPC6391
Intermediate Similarity	0.7701	NPC261266
Intermediate Similarity	0.7701	NPC94462
Intermediate Similarity	0.7701	NPC201273
Intermediate Similarity	0.7674	NPC475798
Intermediate Similarity	0.7674	NPC127606
Intermediate Similarity	0.7674	NPC205845
Intermediate Similarity	0.7674	NPC474047
Intermediate Similarity	0.7674	NPC470077
Intermediate Similarity	0.7654	NPC471468
Intermediate Similarity	0.7654	NPC3403
Intermediate Similarity	0.7647	NPC248886
Intermediate Similarity	0.7647	NPC50964
Intermediate Similarity	0.7647	NPC296701
Intermediate Similarity	0.7647	NPC101462
Intermediate Similarity	0.7647	NPC470049
Intermediate Similarity	0.7647	NPC218616
Intermediate Similarity	0.7647	NPC5985
Intermediate Similarity	0.764	NPC268406
Intermediate Similarity	0.764	NPC105495
Intermediate Similarity	0.764	NPC76879
Intermediate Similarity	0.764	NPC26959
Intermediate Similarity	0.7625	NPC471799
Intermediate Similarity	0.7619	NPC71535
Intermediate Similarity	0.7619	NPC78545
Intermediate Similarity	0.7614	NPC472484
Intermediate Similarity	0.7614	NPC472482
Intermediate Similarity	0.7614	NPC472481
Intermediate Similarity	0.7614	NPC138756
Intermediate Similarity	0.7595	NPC92801
Intermediate Similarity	0.759	NPC477819
Intermediate Similarity	0.759	NPC65897
Intermediate Similarity	0.759	NPC85346
Intermediate Similarity	0.759	NPC302041
Intermediate Similarity	0.759	NPC477817
Intermediate Similarity	0.759	NPC472501
Intermediate Similarity	0.7586	NPC308041
Intermediate Similarity	0.7586	NPC274448
Intermediate Similarity	0.7586	NPC157257
Intermediate Similarity	0.7586	NPC16350
Intermediate Similarity	0.7564	NPC208999
Intermediate Similarity	0.7561	NPC265588
Intermediate Similarity	0.7561	NPC38141
Intermediate Similarity	0.7561	NPC247325
Intermediate Similarity	0.7561	NPC244488
Intermediate Similarity	0.7561	NPC91573
Intermediate Similarity	0.7558	NPC207013
Intermediate Similarity	0.7558	NPC232023
Intermediate Similarity	0.7558	NPC193870
Intermediate Similarity	0.7558	NPC141941
Intermediate Similarity	0.7556	NPC470390
Intermediate Similarity	0.7556	NPC270511
Intermediate Similarity	0.7556	NPC245410
Intermediate Similarity	0.7556	NPC192437
Intermediate Similarity	0.7531	NPC477138
Intermediate Similarity	0.7531	NPC329090
Intermediate Similarity	0.7531	NPC476736
Intermediate Similarity	0.7531	NPC243342
Intermediate Similarity	0.7531	NPC27395
Intermediate Similarity	0.7531	NPC471797
Intermediate Similarity	0.7529	NPC6434
Intermediate Similarity	0.7528	NPC242864
Intermediate Similarity	0.7528	NPC471952
Intermediate Similarity	0.7528	NPC328313
Intermediate Similarity	0.7528	NPC471722
Intermediate Similarity	0.7528	NPC474668

Drug Structure

NPD4748 OpenBabel08211705272D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.7224 1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -3.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 -1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -3.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 -3.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.9162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3696 -2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -2.9153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3693 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -1.4573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8426 -1.4578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6849 -1.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8423 -0.4860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8946 -3.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 0.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 2 1 1 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 15 22 1 6 0 0 0 16 17 1 0 0 0 0 17 7 1 6 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 6 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008694
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	314.22
ALogP	0.8755
MLogP	3.55
XLogP	3.208
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	40.46
RO5 Violation	0