NPASS drugs

Drug Information

Drug ID:	NPD6893
Drug Name:
Molecular Formula:	C27H38F6O3
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(C(F)(F)F)(C(F)(F)F)O)C)C)/C1
Standard InCHI:	InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
Standard InCHIKey:	XPYGGHVSFMUHLH-UUSULHAXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6893

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	114
0.1-0.2	848
0.2-0.3	3360
0.3-0.4	9969
0.4-0.5	8315
0.5-0.6	5565
0.6-0.7	2319
0.7-0.8	377
0.8-0.85	16
0.85-0.9	4
0.9-0.95	3
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	0.9367	NPC324772
High Similarity	0.925	NPC320525
High Similarity	0.9024	NPC320548
High Similarity	0.8608	NPC27395
High Similarity	0.8608	NPC329090
High Similarity	0.85	NPC328104
High Similarity	0.85	NPC319090
Intermediate Similarity	0.8395	NPC315261
Intermediate Similarity	0.8118	NPC209620
Intermediate Similarity	0.8118	NPC23852
Intermediate Similarity	0.8118	NPC470383
Intermediate Similarity	0.8101	NPC269877
Intermediate Similarity	0.8101	NPC167272
Intermediate Similarity	0.8068	NPC293287
Intermediate Similarity	0.8068	NPC6391
Intermediate Similarity	0.8068	NPC152808
Intermediate Similarity	0.8023	NPC50964
Intermediate Similarity	0.8	NPC164840
Intermediate Similarity	0.8	NPC241290
Intermediate Similarity	0.8	NPC49422
Intermediate Similarity	0.8	NPC9161
Intermediate Similarity	0.8	NPC470361
Intermediate Similarity	0.8	NPC209944
Intermediate Similarity	0.7976	NPC474216
Intermediate Similarity	0.7976	NPC87604
Intermediate Similarity	0.7955	NPC470360
Intermediate Similarity	0.7935	NPC310013
Intermediate Similarity	0.7931	NPC470384
Intermediate Similarity	0.7912	NPC11216
Intermediate Similarity	0.7912	NPC80561
Intermediate Similarity	0.7912	NPC204188
Intermediate Similarity	0.7912	NPC291484
Intermediate Similarity	0.7912	NPC329596
Intermediate Similarity	0.7912	NPC3345
Intermediate Similarity	0.7907	NPC264245
Intermediate Similarity	0.7882	NPC81306
Intermediate Similarity	0.7882	NPC28862
Intermediate Similarity	0.7882	NPC47982
Intermediate Similarity	0.7882	NPC109546
Intermediate Similarity	0.7882	NPC84694
Intermediate Similarity	0.7882	NPC143182
Intermediate Similarity	0.7865	NPC261266
Intermediate Similarity	0.7865	NPC299068
Intermediate Similarity	0.7857	NPC155986
Intermediate Similarity	0.7857	NPC318495
Intermediate Similarity	0.7857	NPC198968
Intermediate Similarity	0.7857	NPC31037
Intermediate Similarity	0.7841	NPC238485
Intermediate Similarity	0.7841	NPC205845
Intermediate Similarity	0.7841	NPC474493
Intermediate Similarity	0.7826	NPC97404
Intermediate Similarity	0.7826	NPC41554
Intermediate Similarity	0.7816	NPC49964
Intermediate Similarity	0.7816	NPC101462
Intermediate Similarity	0.7791	NPC234193
Intermediate Similarity	0.7791	NPC26117
Intermediate Similarity	0.7765	NPC307965
Intermediate Similarity	0.7765	NPC473943
Intermediate Similarity	0.7765	NPC76931
Intermediate Similarity	0.7765	NPC18603
Intermediate Similarity	0.7738	NPC244488
Intermediate Similarity	0.7738	NPC321381
Intermediate Similarity	0.7738	NPC321016
Intermediate Similarity	0.7738	NPC247325
Intermediate Similarity	0.7738	NPC107059
Intermediate Similarity	0.7727	NPC475789
Intermediate Similarity	0.7727	NPC474634
Intermediate Similarity	0.7727	NPC113978
Intermediate Similarity	0.7711	NPC306727
Intermediate Similarity	0.7701	NPC249423
Intermediate Similarity	0.7701	NPC47761
Intermediate Similarity	0.7692	NPC474668
Intermediate Similarity	0.7674	NPC30986
Intermediate Similarity	0.7674	NPC209430
Intermediate Similarity	0.7674	NPC328714
Intermediate Similarity	0.7667	NPC201273
Intermediate Similarity	0.764	NPC231310
Intermediate Similarity	0.764	NPC185568
Intermediate Similarity	0.7619	NPC28657
Intermediate Similarity	0.7619	NPC22105
Intermediate Similarity	0.7619	NPC134847
Intermediate Similarity	0.7619	NPC162742
Intermediate Similarity	0.7619	NPC288035
Intermediate Similarity	0.7619	NPC32832
Intermediate Similarity	0.7619	NPC285893
Intermediate Similarity	0.7619	NPC136188
Intermediate Similarity	0.7619	NPC304309
Intermediate Similarity	0.7619	NPC230301
Intermediate Similarity	0.7614	NPC1272
Intermediate Similarity	0.7614	NPC218616
Intermediate Similarity	0.7614	NPC296701
Intermediate Similarity	0.7614	NPC189972
Intermediate Similarity	0.7614	NPC470614
Intermediate Similarity	0.7614	NPC202389
Intermediate Similarity	0.7609	NPC101886
Intermediate Similarity	0.759	NPC474140
Intermediate Similarity	0.7582	NPC475313
Intermediate Similarity	0.7582	NPC149224
Intermediate Similarity	0.7558	NPC285761
Intermediate Similarity	0.7558	NPC31828
Intermediate Similarity	0.7558	NPC477514
Intermediate Similarity	0.7558	NPC477522
Intermediate Similarity	0.7556	NPC274448
Intermediate Similarity	0.7556	NPC266511
Intermediate Similarity	0.7531	NPC160209
Intermediate Similarity	0.7529	NPC113733
Intermediate Similarity	0.7529	NPC240604
Intermediate Similarity	0.7529	NPC300324
Intermediate Similarity	0.7528	NPC317458
Intermediate Similarity	0.7527	NPC14380
Intermediate Similarity	0.7527	NPC295668
Intermediate Similarity	0.7527	NPC192437
Intermediate Similarity	0.7527	NPC245410
Intermediate Similarity	0.7527	NPC270511
Intermediate Similarity	0.7527	NPC470390
Intermediate Similarity	0.75	NPC212596
Intermediate Similarity	0.75	NPC474731
Intermediate Similarity	0.75	NPC470542
Intermediate Similarity	0.75	NPC474752
Intermediate Similarity	0.75	NPC133588
Intermediate Similarity	0.75	NPC4574
Intermediate Similarity	0.75	NPC474759
Intermediate Similarity	0.75	NPC469534
Intermediate Similarity	0.75	NPC280556
Intermediate Similarity	0.75	NPC474683
Intermediate Similarity	0.75	NPC469593
Intermediate Similarity	0.75	NPC288970
Intermediate Similarity	0.75	NPC7505
Intermediate Similarity	0.75	NPC2158
Intermediate Similarity	0.75	NPC82986
Intermediate Similarity	0.75	NPC469533
Intermediate Similarity	0.7474	NPC65402
Intermediate Similarity	0.7474	NPC477605
Intermediate Similarity	0.7474	NPC144202
Intermediate Similarity	0.7474	NPC127718
Intermediate Similarity	0.7473	NPC71520
Intermediate Similarity	0.7473	NPC6605
Intermediate Similarity	0.7473	NPC269058
Intermediate Similarity	0.7473	NPC94462
Intermediate Similarity	0.7471	NPC472463
Intermediate Similarity	0.7471	NPC273410
Intermediate Similarity	0.7471	NPC80530
Intermediate Similarity	0.7468	NPC309300
Intermediate Similarity	0.7447	NPC275671
Intermediate Similarity	0.7444	NPC474047
Intermediate Similarity	0.7444	NPC209802
Intermediate Similarity	0.7444	NPC124172
Intermediate Similarity	0.7442	NPC34019
Intermediate Similarity	0.7416	NPC201852
Intermediate Similarity	0.7416	NPC248886
Intermediate Similarity	0.7416	NPC30166
Intermediate Similarity	0.7416	NPC87489
Intermediate Similarity	0.7412	NPC471468
Intermediate Similarity	0.7412	NPC60818
Intermediate Similarity	0.7412	NPC23231
Intermediate Similarity	0.7412	NPC257347
Intermediate Similarity	0.7412	NPC471723
Intermediate Similarity	0.7412	NPC141071
Intermediate Similarity	0.7407	NPC68703
Intermediate Similarity	0.7407	NPC69649
Intermediate Similarity	0.7396	NPC8774
Intermediate Similarity	0.7391	NPC304083
Intermediate Similarity	0.7391	NPC271967
Intermediate Similarity	0.7386	NPC96362
Intermediate Similarity	0.7386	NPC13554
Intermediate Similarity	0.7386	NPC236237
Intermediate Similarity	0.7386	NPC322313
Intermediate Similarity	0.7386	NPC102253
Intermediate Similarity	0.7381	NPC68443
Intermediate Similarity	0.7368	NPC27531
Intermediate Similarity	0.7363	NPC474349
Intermediate Similarity	0.7363	NPC157257
Intermediate Similarity	0.7363	NPC474189
Intermediate Similarity	0.7356	NPC186191
Intermediate Similarity	0.7356	NPC244385
Intermediate Similarity	0.7356	NPC6978
Intermediate Similarity	0.7356	NPC275910
Intermediate Similarity	0.7356	NPC138621
Intermediate Similarity	0.7356	NPC205455
Intermediate Similarity	0.7356	NPC167037
Intermediate Similarity	0.7349	NPC470041
Intermediate Similarity	0.7349	NPC283316
Intermediate Similarity	0.7349	NPC34834
Intermediate Similarity	0.734	NPC475751
Intermediate Similarity	0.734	NPC473956
Intermediate Similarity	0.7333	NPC110778
Intermediate Similarity	0.7333	NPC82623
Intermediate Similarity	0.7333	NPC477818
Intermediate Similarity	0.7333	NPC232023
Intermediate Similarity	0.7326	NPC96319
Intermediate Similarity	0.7326	NPC63958
Intermediate Similarity	0.7326	NPC237460
Intermediate Similarity	0.7326	NPC265588
Intermediate Similarity	0.7326	NPC253190
Intermediate Similarity	0.7326	NPC134330
Intermediate Similarity	0.7326	NPC129165
Intermediate Similarity	0.7326	NPC189883
Intermediate Similarity	0.732	NPC12103
Intermediate Similarity	0.732	NPC98457
Intermediate Similarity	0.732	NPC210717

Drug Structure

NPD6893 OpenBabel08211710072D 39 41 0 0 1 0 0 0 0 0999 V2000 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 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 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 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 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 1.5588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8418 0.6077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 1.4848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 -1.0396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -1.3486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 17 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 1 1 1 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 20 34 1 6 0 0 0 21 24 1 1 0 0 0 22 24 1 1 0 0 0 23 35 1 1 0 0 0 24 3 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 36 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001360
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282190
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.27
ALogP	2.0719
MLogP	3.44
XLogP	8.749
HDA	3
HBD	3
Rotatable Bonds	19
TPSA	60.69
RO5 Violation	1