NPASS drugs

Drug Information

Drug ID:	NPD6909
Drug Name:	Hydrocortamate
Molecular Formula:	C27H41NO6
Canonical SMILES:	CCN(CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CC
Standard InCHI:	InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
Standard InCHIKey:	FWFVLWGEFDIZMJ-FOMYWIRZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6909

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	81
0.1-0.2	515
0.2-0.3	2569
0.3-0.4	9187
0.4-0.5	8675
0.5-0.6	5112
0.6-0.7	4118
0.7-0.8	628
0.8-0.85	5
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	0.8496	NPC44063
Intermediate Similarity	0.8348	NPC2766
Intermediate Similarity	0.819	NPC218602
Intermediate Similarity	0.8108	NPC18509
Intermediate Similarity	0.8051	NPC43775
Intermediate Similarity	0.7982	NPC22388
Intermediate Similarity	0.7965	NPC144956
Intermediate Similarity	0.7851	NPC145501
Intermediate Similarity	0.7845	NPC137657
Intermediate Similarity	0.7845	NPC235889
Intermediate Similarity	0.7833	NPC71348
Intermediate Similarity	0.7797	NPC94529
Intermediate Similarity	0.7787	NPC270958
Intermediate Similarity	0.7778	NPC181265
Intermediate Similarity	0.7778	NPC196528
Intermediate Similarity	0.7769	NPC194100
Intermediate Similarity	0.7769	NPC202889
Intermediate Similarity	0.7724	NPC471854
Intermediate Similarity	0.7712	NPC220974
Intermediate Similarity	0.7699	NPC305483
Intermediate Similarity	0.7699	NPC96859
Intermediate Similarity	0.7699	NPC328162
Intermediate Similarity	0.7692	NPC29705
Intermediate Similarity	0.7686	NPC280782
Intermediate Similarity	0.7686	NPC100267
Intermediate Similarity	0.7686	NPC475524
Intermediate Similarity	0.7672	NPC473928
Intermediate Similarity	0.7672	NPC308726
Intermediate Similarity	0.7672	NPC119601
Intermediate Similarity	0.7667	NPC197428
Intermediate Similarity	0.7661	NPC257457
Intermediate Similarity	0.7661	NPC118638
Intermediate Similarity	0.7661	NPC311554
Intermediate Similarity	0.7658	NPC168027
Intermediate Similarity	0.7658	NPC185936
Intermediate Similarity	0.7627	NPC231530
Intermediate Similarity	0.7627	NPC278628
Intermediate Similarity	0.7623	NPC962
Intermediate Similarity	0.7623	NPC250109
Intermediate Similarity	0.7623	NPC52634
Intermediate Similarity	0.7611	NPC469599
Intermediate Similarity	0.7611	NPC477438
Intermediate Similarity	0.7611	NPC317586
Intermediate Similarity	0.7611	NPC477437
Intermediate Similarity	0.7611	NPC470016
Intermediate Similarity	0.7607	NPC140723
Intermediate Similarity	0.7603	NPC118860
Intermediate Similarity	0.7603	NPC231589
Intermediate Similarity	0.7603	NPC214797
Intermediate Similarity	0.7589	NPC470376
Intermediate Similarity	0.7589	NPC477436
Intermediate Similarity	0.7589	NPC109414
Intermediate Similarity	0.7589	NPC477435
Intermediate Similarity	0.7589	NPC470375
Intermediate Similarity	0.7586	NPC302537
Intermediate Similarity	0.7586	NPC163372
Intermediate Similarity	0.7583	NPC304495
Intermediate Similarity	0.7583	NPC241927
Intermediate Similarity	0.7583	NPC258543
Intermediate Similarity	0.7565	NPC477854
Intermediate Similarity	0.7563	NPC475294
Intermediate Similarity	0.7559	NPC222688
Intermediate Similarity	0.7544	NPC49371
Intermediate Similarity	0.7541	NPC170487
Intermediate Similarity	0.754	NPC109973
Intermediate Similarity	0.7537	NPC243902
Intermediate Similarity	0.7522	NPC477439
Intermediate Similarity	0.7522	NPC111015
Intermediate Similarity	0.7522	NPC166906
Intermediate Similarity	0.7521	NPC308351
Intermediate Similarity	0.7521	NPC136289
Intermediate Similarity	0.7521	NPC271266
Intermediate Similarity	0.75	NPC266728
Intermediate Similarity	0.75	NPC476274
Intermediate Similarity	0.75	NPC15390
Intermediate Similarity	0.75	NPC83709
Intermediate Similarity	0.75	NPC49492
Intermediate Similarity	0.75	NPC472972
Intermediate Similarity	0.75	NPC148458
Intermediate Similarity	0.75	NPC154101
Intermediate Similarity	0.7479	NPC60681
Intermediate Similarity	0.7479	NPC475571
Intermediate Similarity	0.7479	NPC265127
Intermediate Similarity	0.7478	NPC43747
Intermediate Similarity	0.7477	NPC305039
Intermediate Similarity	0.7477	NPC475921
Intermediate Similarity	0.7477	NPC310010
Intermediate Similarity	0.7477	NPC474704
Intermediate Similarity	0.7477	NPC326627
Intermediate Similarity	0.7458	NPC191892
Intermediate Similarity	0.7458	NPC236390
Intermediate Similarity	0.7458	NPC33973
Intermediate Similarity	0.7458	NPC311612
Intermediate Similarity	0.7458	NPC70967
Intermediate Similarity	0.7456	NPC69548
Intermediate Similarity	0.7456	NPC184848
Intermediate Similarity	0.744	NPC239273
Intermediate Similarity	0.7438	NPC214644
Intermediate Similarity	0.7438	NPC41405
Intermediate Similarity	0.7436	NPC477053
Intermediate Similarity	0.7436	NPC476223
Intermediate Similarity	0.7436	NPC477051
Intermediate Similarity	0.7436	NPC224720
Intermediate Similarity	0.7436	NPC81530
Intermediate Similarity	0.7436	NPC474327
Intermediate Similarity	0.7436	NPC477052
Intermediate Similarity	0.7436	NPC476240
Intermediate Similarity	0.7419	NPC473798
Intermediate Similarity	0.7417	NPC185
Intermediate Similarity	0.7417	NPC83744
Intermediate Similarity	0.7414	NPC477813
Intermediate Similarity	0.7414	NPC176845
Intermediate Similarity	0.7414	NPC114274
Intermediate Similarity	0.7411	NPC471896
Intermediate Similarity	0.7398	NPC147180
Intermediate Similarity	0.7398	NPC221144
Intermediate Similarity	0.7398	NPC207251
Intermediate Similarity	0.7398	NPC264634
Intermediate Similarity	0.7395	NPC472227
Intermediate Similarity	0.7395	NPC135854
Intermediate Similarity	0.7395	NPC470251
Intermediate Similarity	0.7395	NPC472228
Intermediate Similarity	0.7395	NPC2436
Intermediate Similarity	0.7395	NPC75531
Intermediate Similarity	0.7395	NPC149124
Intermediate Similarity	0.7395	NPC471293
Intermediate Similarity	0.7395	NPC216245
Intermediate Similarity	0.7391	NPC95565
Intermediate Similarity	0.7391	NPC192428
Intermediate Similarity	0.7391	NPC477853
Intermediate Similarity	0.7391	NPC173272
Intermediate Similarity	0.7387	NPC328539
Intermediate Similarity	0.7377	NPC235077
Intermediate Similarity	0.7373	NPC185530
Intermediate Similarity	0.7373	NPC204450
Intermediate Similarity	0.7373	NPC195290
Intermediate Similarity	0.7373	NPC477915
Intermediate Similarity	0.7373	NPC477054
Intermediate Similarity	0.7373	NPC87351
Intermediate Similarity	0.7368	NPC245972
Intermediate Similarity	0.7368	NPC196485
Intermediate Similarity	0.7368	NPC189393
Intermediate Similarity	0.7368	NPC90814
Intermediate Similarity	0.736	NPC235539
Intermediate Similarity	0.736	NPC152199
Intermediate Similarity	0.736	NPC40632
Intermediate Similarity	0.736	NPC251236
Intermediate Similarity	0.736	NPC328374
Intermediate Similarity	0.736	NPC298278
Intermediate Similarity	0.736	NPC96312
Intermediate Similarity	0.736	NPC134869
Intermediate Similarity	0.7355	NPC177064
Intermediate Similarity	0.7355	NPC329417
Intermediate Similarity	0.735	NPC316964
Intermediate Similarity	0.735	NPC154072
Intermediate Similarity	0.735	NPC218383
Intermediate Similarity	0.735	NPC88198
Intermediate Similarity	0.735	NPC474720
Intermediate Similarity	0.7345	NPC23434
Intermediate Similarity	0.7344	NPC470921
Intermediate Similarity	0.7339	NPC73300
Intermediate Similarity	0.7339	NPC472926
Intermediate Similarity	0.7339	NPC317210
Intermediate Similarity	0.7339	NPC108721
Intermediate Similarity	0.7333	NPC97202
Intermediate Similarity	0.7333	NPC214264
Intermediate Similarity	0.7333	NPC470267
Intermediate Similarity	0.7333	NPC150531
Intermediate Similarity	0.7333	NPC50692
Intermediate Similarity	0.7333	NPC260268
Intermediate Similarity	0.7333	NPC476027
Intermediate Similarity	0.7333	NPC171137
Intermediate Similarity	0.7333	NPC302607
Intermediate Similarity	0.7333	NPC85829
Intermediate Similarity	0.7333	NPC257353
Intermediate Similarity	0.7333	NPC152695
Intermediate Similarity	0.7333	NPC49958
Intermediate Similarity	0.7333	NPC319077
Intermediate Similarity	0.7333	NPC296945
Intermediate Similarity	0.7333	NPC48733
Intermediate Similarity	0.7333	NPC202167
Intermediate Similarity	0.7333	NPC50535
Intermediate Similarity	0.7328	NPC23680
Intermediate Similarity	0.7328	NPC107243
Intermediate Similarity	0.7328	NPC108078
Intermediate Similarity	0.7328	NPC470834
Intermediate Similarity	0.7328	NPC69385
Intermediate Similarity	0.7328	NPC18319
Intermediate Similarity	0.7328	NPC57416
Intermediate Similarity	0.7328	NPC190554
Intermediate Similarity	0.7323	NPC475041
Intermediate Similarity	0.7323	NPC61520
Intermediate Similarity	0.7323	NPC472933
Intermediate Similarity	0.7321	NPC1015
Intermediate Similarity	0.7321	NPC31985
Intermediate Similarity	0.7321	NPC86319
Intermediate Similarity	0.7321	NPC76879
Intermediate Similarity	0.7321	NPC275740
Intermediate Similarity	0.7321	NPC477943
Intermediate Similarity	0.7321	NPC474245

Drug Structure

NPD6909 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 4.2454 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -0.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -3.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -3.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 -2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.9577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8486 -1.4683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5448 -0.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -1.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3935 -1.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8484 -0.4895 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 3.7208 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 -3.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 1.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 3.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 2.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 0.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 26 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 17 25 1 0 0 0 0 18 29 2 0 0 0 0 19 8 1 1 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 6 0 0 0 21 24 1 0 0 0 0 21 30 1 6 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 6 0 0 0 25 3 1 6 0 0 0 26 27 1 1 0 0 0 27 22 1 6 0 0 0 27 33 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001187
DrugBank	DB00769
ChEMBL	CHEMBL1201263
IUPHAR/BPS
PharmaGKB	PA164745515
KEGG Drug
PubChem CID	84088
ChEBI	50851
CAS Number	76-47-1

Drug Properties

Molecular Weight	475.29
ALogP	-0.2356
MLogP	3.66
XLogP	1.235
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	104.14
RO5 Violation	0