NPASS drugs

Drug Information

Drug ID:	NPD6635
Drug Name:	Abiraterone Acetate
Molecular Formula:	C26H33NO2
Canonical SMILES:	CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cccnc2)C)C1)C
Standard InCHI:	InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
Standard InCHIKey:	UVIQSJCZCSLXRZ-UBUQANBQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6635

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	167
0.1-0.2	1010
0.2-0.3	2904
0.3-0.4	15305
0.4-0.5	8387
0.5-0.6	2008
0.6-0.7	960
0.7-0.8	146
0.8-0.85	2
0.85-0.9	1
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	0.8805	NPC477975
Intermediate Similarity	0.8397	NPC477974
Intermediate Similarity	0.8111	NPC470279
Intermediate Similarity	0.7978	NPC103230
Intermediate Similarity	0.7861	NPC471997
Intermediate Similarity	0.7778	NPC477976
Intermediate Similarity	0.7751	NPC98187
Intermediate Similarity	0.7746	NPC151939
Intermediate Similarity	0.7742	NPC289086
Intermediate Similarity	0.7709	NPC3715
Intermediate Similarity	0.766	NPC475835
Intermediate Similarity	0.7616	NPC126492
Intermediate Similarity	0.7579	NPC304179
Intermediate Similarity	0.7579	NPC472550
Intermediate Similarity	0.7579	NPC48042
Intermediate Similarity	0.7557	NPC300688
Intermediate Similarity	0.7526	NPC63041
Intermediate Similarity	0.7526	NPC477909
Intermediate Similarity	0.7526	NPC42678
Intermediate Similarity	0.7526	NPC477907
Intermediate Similarity	0.7474	NPC264674
Intermediate Similarity	0.7474	NPC4421
Intermediate Similarity	0.7468	NPC471311
Intermediate Similarity	0.7468	NPC471313
Intermediate Similarity	0.7461	NPC472553
Intermediate Similarity	0.7461	NPC292517
Intermediate Similarity	0.7449	NPC62367
Intermediate Similarity	0.7436	NPC30570
Intermediate Similarity	0.7411	NPC216428
Intermediate Similarity	0.7401	NPC213468
Intermediate Similarity	0.7399	NPC201700
Intermediate Similarity	0.7398	NPC206343
Intermediate Similarity	0.7398	NPC6981
Intermediate Similarity	0.7398	NPC162812
Intermediate Similarity	0.7398	NPC477908
Intermediate Similarity	0.7385	NPC228331
Intermediate Similarity	0.7385	NPC319128
Intermediate Similarity	0.7362	NPC477977
Intermediate Similarity	0.736	NPC75600
Intermediate Similarity	0.736	NPC473115
Intermediate Similarity	0.736	NPC6576
Intermediate Similarity	0.736	NPC473089
Intermediate Similarity	0.736	NPC158020
Intermediate Similarity	0.736	NPC212768
Intermediate Similarity	0.736	NPC294579
Intermediate Similarity	0.736	NPC144779
Intermediate Similarity	0.7347	NPC470306
Intermediate Similarity	0.7347	NPC477910
Intermediate Similarity	0.7337	NPC477903
Intermediate Similarity	0.7337	NPC477912
Intermediate Similarity	0.7326	NPC477044
Intermediate Similarity	0.7326	NPC477041
Intermediate Similarity	0.7323	NPC472555
Intermediate Similarity	0.7323	NPC301368
Intermediate Similarity	0.7323	NPC84815
Intermediate Similarity	0.731	NPC475408
Intermediate Similarity	0.731	NPC471014
Intermediate Similarity	0.731	NPC471016
Intermediate Similarity	0.7287	NPC477045
Intermediate Similarity	0.7286	NPC477901
Intermediate Similarity	0.7282	NPC280473
Intermediate Similarity	0.7282	NPC323551
Intermediate Similarity	0.7268	NPC471004
Intermediate Similarity	0.7261	NPC475105
Intermediate Similarity	0.7261	NPC475090
Intermediate Similarity	0.7261	NPC329896
Intermediate Similarity	0.7245	NPC41724
Intermediate Similarity	0.7245	NPC51008
Intermediate Similarity	0.7228	NPC477902
Intermediate Similarity	0.7228	NPC477900
Intermediate Similarity	0.7228	NPC477899
Intermediate Similarity	0.7225	NPC474217
Intermediate Similarity	0.7225	NPC473057
Intermediate Similarity	0.7225	NPC311276
Intermediate Similarity	0.7219	NPC91958
Intermediate Similarity	0.7214	NPC127026
Intermediate Similarity	0.7214	NPC127720
Intermediate Similarity	0.7214	NPC477911
Intermediate Similarity	0.7214	NPC477788
Intermediate Similarity	0.7214	NPC235364
Intermediate Similarity	0.7212	NPC471323
Intermediate Similarity	0.7208	NPC290094
Intermediate Similarity	0.7197	NPC89490
Intermediate Similarity	0.7192	NPC148860
Intermediate Similarity	0.7188	NPC477043
Intermediate Similarity	0.7182	NPC472104
Intermediate Similarity	0.7178	NPC471980
Intermediate Similarity	0.717	NPC324611
Intermediate Similarity	0.7168	NPC71079
Intermediate Similarity	0.7157	NPC124029
Intermediate Similarity	0.7157	NPC285411
Intermediate Similarity	0.7157	NPC165837
Intermediate Similarity	0.7157	NPC14116
Intermediate Similarity	0.7152	NPC240136
Intermediate Similarity	0.7152	NPC471402
Intermediate Similarity	0.7152	NPC297486
Intermediate Similarity	0.7143	NPC328154
Intermediate Similarity	0.7143	NPC165201
Intermediate Similarity	0.7143	NPC26881
Intermediate Similarity	0.7135	NPC95783
Intermediate Similarity	0.7125	NPC322488
Intermediate Similarity	0.7122	NPC311196
Intermediate Similarity	0.7122	NPC134384
Intermediate Similarity	0.7112	NPC289786
Intermediate Similarity	0.7107	NPC476467
Intermediate Similarity	0.7105	NPC143603
Intermediate Similarity	0.7102	NPC154293
Intermediate Similarity	0.7095	NPC203754
Intermediate Similarity	0.7095	NPC150048
Intermediate Similarity	0.7094	NPC76565
Intermediate Similarity	0.7094	NPC250807
Intermediate Similarity	0.7094	NPC57797
Intermediate Similarity	0.7093	NPC129721
Intermediate Similarity	0.7077	NPC470190
Intermediate Similarity	0.7073	NPC475631
Intermediate Similarity	0.7073	NPC477787
Intermediate Similarity	0.7073	NPC87152
Intermediate Similarity	0.7073	NPC475600
Intermediate Similarity	0.7073	NPC228377
Intermediate Similarity	0.7073	NPC328186
Intermediate Similarity	0.7073	NPC476110
Intermediate Similarity	0.7073	NPC211920
Intermediate Similarity	0.7073	NPC122968
Intermediate Similarity	0.7072	NPC477042
Intermediate Similarity	0.707	NPC202957
Intermediate Similarity	0.707	NPC169625
Intermediate Similarity	0.7063	NPC256893
Intermediate Similarity	0.7059	NPC475137
Intermediate Similarity	0.7059	NPC475498
Intermediate Similarity	0.7059	NPC473850
Intermediate Similarity	0.7055	NPC471312
Intermediate Similarity	0.7045	NPC127730
Intermediate Similarity	0.7045	NPC278366
Intermediate Similarity	0.7043	NPC206967
Intermediate Similarity	0.7039	NPC471977
Intermediate Similarity	0.7039	NPC471190
Intermediate Similarity	0.7039	NPC475644
Intermediate Similarity	0.7039	NPC470486
Intermediate Similarity	0.7032	NPC329825
Intermediate Similarity	0.7027	NPC325775
Intermediate Similarity	0.7027	NPC328798
Intermediate Similarity	0.7027	NPC119700
Intermediate Similarity	0.7019	NPC213143
Intermediate Similarity	0.7017	NPC6093
Intermediate Similarity	0.7016	NPC160127
Intermediate Similarity	0.7016	NPC50997
Intermediate Similarity	0.7005	NPC91125
Intermediate Similarity	0.7	NPC62844
Intermediate Similarity	0.7	NPC193361
Remote Similarity	0.6995	NPC193761
Remote Similarity	0.6995	NPC322043
Remote Similarity	0.6995	NPC325093
Remote Similarity	0.6995	NPC469358
Remote Similarity	0.6995	NPC327373
Remote Similarity	0.699	NPC146824
Remote Similarity	0.699	NPC470280
Remote Similarity	0.699	NPC475601
Remote Similarity	0.6989	NPC85918
Remote Similarity	0.6989	NPC34271
Remote Similarity	0.6983	NPC97525
Remote Similarity	0.6971	NPC292416
Remote Similarity	0.6971	NPC477906
Remote Similarity	0.6971	NPC96801
Remote Similarity	0.6971	NPC473689
Remote Similarity	0.6971	NPC316841
Remote Similarity	0.6971	NPC475596
Remote Similarity	0.6971	NPC150698
Remote Similarity	0.6971	NPC475303
Remote Similarity	0.697	NPC470189
Remote Similarity	0.697	NPC40919
Remote Similarity	0.6966	NPC116961
Remote Similarity	0.6957	NPC475362
Remote Similarity	0.6951	NPC251722
Remote Similarity	0.6951	NPC314102
Remote Similarity	0.6947	NPC473053
Remote Similarity	0.6944	NPC469938
Remote Similarity	0.6943	NPC476322
Remote Similarity	0.6943	NPC300183
Remote Similarity	0.6942	NPC472762
Remote Similarity	0.6942	NPC473506
Remote Similarity	0.694	NPC470474
Remote Similarity	0.6938	NPC244839
Remote Similarity	0.6938	NPC320324
Remote Similarity	0.6938	NPC30456
Remote Similarity	0.6938	NPC319880
Remote Similarity	0.6936	NPC51054
Remote Similarity	0.6935	NPC318299
Remote Similarity	0.6932	NPC78375
Remote Similarity	0.6932	NPC476446
Remote Similarity	0.6932	NPC40779
Remote Similarity	0.6932	NPC469813
Remote Similarity	0.6931	NPC187494
Remote Similarity	0.6927	NPC123395
Remote Similarity	0.6919	NPC318020
Remote Similarity	0.6919	NPC62510
Remote Similarity	0.6919	NPC280290
Remote Similarity	0.6914	NPC81229
Remote Similarity	0.6914	NPC255229
Remote Similarity	0.6913	NPC27802
Remote Similarity	0.6906	NPC24594

Drug Structure

NPD6635 OpenBabel08211710072D 29 33 0 0 1 0 0 0 0 0999 V2000 -3.0588 -3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 0.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 2.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 1.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -0.9757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8458 1.4650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3827 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 1.9533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8458 0.4883 0.0000 C 0 0 1 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 2.5369 1.4653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7713 2.1532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -2.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -1.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 2 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 29 1 6 0 0 0 21 7 1 1 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 6 0 0 0 24 25 1 6 0 0 0 25 2 1 6 0 0 0 26 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	9288
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	391.25
ALogP	0.8621
MLogP	3.99
XLogP	6.532
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	39.19
RO5 Violation	1