NPASS drugs

Drug Information

Drug ID:	NPD6026
Drug Name:	Abiraterone
Molecular Formula:	C24H31NO
Canonical SMILES:	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/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
Standard InCHIKey:	GZOSMCIZMLWJML-VJLLXTKPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6026

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	199
0.1-0.2	1131
0.2-0.3	3848
0.3-0.4	15947
0.4-0.5	6794
0.5-0.6	1824
0.6-0.7	981
0.7-0.8	160
0.8-0.85	6
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	0.8415	NPC151939
Intermediate Similarity	0.8261	NPC477975
Intermediate Similarity	0.821	NPC98187
Intermediate Similarity	0.8204	NPC471997
Intermediate Similarity	0.814	NPC3715
Intermediate Similarity	0.8095	NPC300688
Intermediate Similarity	0.7959	NPC471313
Intermediate Similarity	0.7959	NPC471311
Intermediate Similarity	0.7939	NPC201700
Intermediate Similarity	0.7848	NPC477974
Intermediate Similarity	0.7748	NPC324611
Intermediate Similarity	0.7727	NPC95783
Intermediate Similarity	0.7725	NPC154293
Intermediate Similarity	0.7706	NPC203754
Intermediate Similarity	0.7706	NPC150048
Intermediate Similarity	0.7651	NPC473057
Intermediate Similarity	0.7632	NPC256893
Intermediate Similarity	0.7622	NPC129721
Intermediate Similarity	0.7588	NPC477976
Intermediate Similarity	0.7527	NPC477041
Intermediate Similarity	0.7527	NPC477044
Intermediate Similarity	0.75	NPC471312
Intermediate Similarity	0.7486	NPC477045
Intermediate Similarity	0.7486	NPC19679
Intermediate Similarity	0.7485	NPC97525
Intermediate Similarity	0.7466	NPC91958
Intermediate Similarity	0.745	NPC290094
Intermediate Similarity	0.7446	NPC470279
Intermediate Similarity	0.744	NPC311276
Intermediate Similarity	0.744	NPC474217
Intermediate Similarity	0.7397	NPC297486
Intermediate Similarity	0.7397	NPC471402
Intermediate Similarity	0.7397	NPC240136
Intermediate Similarity	0.7386	NPC475105
Intermediate Similarity	0.7386	NPC475090
Intermediate Similarity	0.7386	NPC329896
Intermediate Similarity	0.7381	NPC71079
Intermediate Similarity	0.738	NPC477043
Intermediate Similarity	0.7375	NPC477977
Intermediate Similarity	0.7368	NPC278451
Intermediate Similarity	0.7354	NPC63041
Intermediate Similarity	0.7349	NPC469785
Intermediate Similarity	0.7347	NPC143603
Intermediate Similarity	0.7337	NPC476446
Intermediate Similarity	0.7337	NPC78375
Intermediate Similarity	0.7337	NPC469813
Intermediate Similarity	0.7337	NPC40779
Intermediate Similarity	0.732	NPC89490
Intermediate Similarity	0.7314	NPC213468
Intermediate Similarity	0.7308	NPC289786
Intermediate Similarity	0.7308	NPC103230
Intermediate Similarity	0.7305	NPC469762
Intermediate Similarity	0.7303	NPC202957
Intermediate Similarity	0.7303	NPC169625
Intermediate Similarity	0.7302	NPC475835
Intermediate Similarity	0.7278	NPC124542
Intermediate Similarity	0.7278	NPC59779
Intermediate Similarity	0.7278	NPC471177
Intermediate Similarity	0.7273	NPC198339
Intermediate Similarity	0.7257	NPC326575
Intermediate Similarity	0.7255	NPC165370
Intermediate Similarity	0.7251	NPC278366
Intermediate Similarity	0.7251	NPC127730
Intermediate Similarity	0.7247	NPC165201
Intermediate Similarity	0.7241	NPC37423
Intermediate Similarity	0.7241	NPC275305
Intermediate Similarity	0.7232	NPC302191
Intermediate Similarity	0.7229	NPC259644
Intermediate Similarity	0.7229	NPC469786
Intermediate Similarity	0.7229	NPC469763
Intermediate Similarity	0.7229	NPC469760
Intermediate Similarity	0.7229	NPC73952
Intermediate Similarity	0.7229	NPC25008
Intermediate Similarity	0.7229	NPC469765
Intermediate Similarity	0.7226	NPC315320
Intermediate Similarity	0.7225	NPC472550
Intermediate Similarity	0.7225	NPC304179
Intermediate Similarity	0.7225	NPC48042
Intermediate Similarity	0.7222	NPC119700
Intermediate Similarity	0.7222	NPC471323
Intermediate Similarity	0.7216	NPC133261
Intermediate Similarity	0.7207	NPC62510
Intermediate Similarity	0.7202	NPC292517
Intermediate Similarity	0.72	NPC24594
Intermediate Similarity	0.72	NPC472122
Intermediate Similarity	0.7193	NPC471178
Intermediate Similarity	0.7193	NPC85918
Intermediate Similarity	0.7186	NPC211572
Intermediate Similarity	0.7186	NPC80597
Intermediate Similarity	0.7186	NPC75540
Intermediate Similarity	0.7186	NPC212376
Intermediate Similarity	0.7186	NPC70922
Intermediate Similarity	0.7179	NPC42678
Intermediate Similarity	0.7179	NPC477907
Intermediate Similarity	0.7179	NPC30570
Intermediate Similarity	0.7179	NPC477909
Intermediate Similarity	0.717	NPC251722
Intermediate Similarity	0.717	NPC314102
Intermediate Similarity	0.716	NPC230869
Intermediate Similarity	0.7159	NPC68354
Intermediate Similarity	0.7153	NPC27802
Intermediate Similarity	0.7152	NPC329825
Intermediate Similarity	0.7151	NPC474561
Intermediate Similarity	0.7151	NPC108469
Intermediate Similarity	0.7151	NPC49954
Intermediate Similarity	0.7143	NPC51054
Intermediate Similarity	0.7143	NPC212125
Intermediate Similarity	0.7143	NPC162812
Intermediate Similarity	0.7143	NPC189812
Intermediate Similarity	0.7143	NPC329688
Intermediate Similarity	0.7135	NPC97367
Intermediate Similarity	0.7135	NPC473053
Intermediate Similarity	0.7128	NPC300183
Intermediate Similarity	0.7126	NPC158129
Intermediate Similarity	0.7119	NPC176199
Intermediate Similarity	0.7119	NPC215795
Intermediate Similarity	0.7113	NPC472553
Intermediate Similarity	0.711	NPC63751
Intermediate Similarity	0.7107	NPC144779
Intermediate Similarity	0.7107	NPC62367
Intermediate Similarity	0.7107	NPC294579
Intermediate Similarity	0.7105	NPC289086
Intermediate Similarity	0.7101	NPC286427
Intermediate Similarity	0.7092	NPC477910
Intermediate Similarity	0.7088	NPC34271
Intermediate Similarity	0.7086	NPC471294
Intermediate Similarity	0.7086	NPC182570
Intermediate Similarity	0.7086	NPC313791
Intermediate Similarity	0.7086	NPC48564
Intermediate Similarity	0.7086	NPC265605
Intermediate Similarity	0.7079	NPC187827
Intermediate Similarity	0.7079	NPC472105
Intermediate Similarity	0.7077	NPC475602
Intermediate Similarity	0.7071	NPC216428
Intermediate Similarity	0.707	NPC471322
Intermediate Similarity	0.7069	NPC194411
Intermediate Similarity	0.7059	NPC476322
Intermediate Similarity	0.7056	NPC6981
Intermediate Similarity	0.7056	NPC477908
Intermediate Similarity	0.7056	NPC206343
Intermediate Similarity	0.7056	NPC471014
Intermediate Similarity	0.7056	NPC475408
Intermediate Similarity	0.7053	NPC98715
Intermediate Similarity	0.7052	NPC160105
Intermediate Similarity	0.7052	NPC54988
Intermediate Similarity	0.7045	NPC139763
Intermediate Similarity	0.7041	NPC319128
Intermediate Similarity	0.7041	NPC228331
Intermediate Similarity	0.7035	NPC102423
Intermediate Similarity	0.7035	NPC194640
Intermediate Similarity	0.7033	NPC204565
Intermediate Similarity	0.7033	NPC317030
Intermediate Similarity	0.7027	NPC474177
Intermediate Similarity	0.7025	NPC322488
Intermediate Similarity	0.7022	NPC248462
Intermediate Similarity	0.7019	NPC169433
Intermediate Similarity	0.7018	NPC255229
Intermediate Similarity	0.7018	NPC81229
Intermediate Similarity	0.7006	NPC69914
Intermediate Similarity	0.7005	NPC229332
Intermediate Similarity	0.7005	NPC470306
Intermediate Similarity	0.7	NPC472110
Intermediate Similarity	0.7	NPC328318
Intermediate Similarity	0.7	NPC477912
Intermediate Similarity	0.7	NPC328596
Intermediate Similarity	0.7	NPC472109
Remote Similarity	0.6995	NPC127677
Remote Similarity	0.6995	NPC173028
Remote Similarity	0.6995	NPC258062
Remote Similarity	0.6995	NPC65215
Remote Similarity	0.6989	NPC34508
Remote Similarity	0.6989	NPC472123
Remote Similarity	0.6985	NPC301368
Remote Similarity	0.6985	NPC472555
Remote Similarity	0.6985	NPC84815
Remote Similarity	0.698	NPC477902
Remote Similarity	0.6977	NPC282231
Remote Similarity	0.6975	NPC32002
Remote Similarity	0.6975	NPC315348
Remote Similarity	0.6975	NPC316811
Remote Similarity	0.6973	NPC47190
Remote Similarity	0.697	NPC314372
Remote Similarity	0.697	NPC471016
Remote Similarity	0.6968	NPC265576
Remote Similarity	0.6962	NPC101165
Remote Similarity	0.6959	NPC41257
Remote Similarity	0.6959	NPC56765
Remote Similarity	0.6957	NPC206967
Remote Similarity	0.6952	NPC11445
Remote Similarity	0.6952	NPC231342
Remote Similarity	0.6944	NPC233936
Remote Similarity	0.6944	NPC76540
Remote Similarity	0.6943	NPC225821
Remote Similarity	0.6943	NPC476131
Remote Similarity	0.6943	NPC46225
Remote Similarity	0.6932	NPC126492
Remote Similarity	0.6931	NPC471980
Remote Similarity	0.6927	NPC232340
Remote Similarity	0.6927	NPC6093
Remote Similarity	0.6923	NPC306397

Drug Structure

NPD6026 OpenBabel08211708292D 27 31 0 0 1 0 0 0 0 0999 V2000 -0.8752 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 -0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -1.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 -2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -3.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 -1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 -2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 0.9742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8445 -1.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3775 -1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -1.9503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8445 -0.4876 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 -2.5330 -1.4631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7625 -2.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 1.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 2.4148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 7 8 1 0 0 0 0 7 20 2 0 0 0 0 8 21 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 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 26 1 6 0 0 0 19 6 1 1 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 6 0 0 0 22 23 1 6 0 0 0 23 1 1 6 0 0 0 24 2 1 6 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003575
DrugBank	DB05812
ChEMBL	CHEMBL254328
IUPHAR/BPS
PharmaGKB
KEGG Drug	D09701
PubChem CID	132971
ChEBI	68642
CAS Number	154229-19-3

Drug Properties

Molecular Weight	349.24
ALogP	0.483
MLogP	3.88
XLogP	5.792
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	33.12
RO5 Violation	1