NPASS drugs

Drug Information

Drug ID:	NPD5777
Drug Name:	Dromostanolone Propionate
Molecular Formula:	C23H36O3
Canonical SMILES:	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](C)C(=O)C2
Standard InCHI:	InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1
Standard InCHIKey:	NOTIQUSPUUHHEH-UXOVVSIBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5777

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	192
0.1-0.2	2014
0.2-0.3	9173
0.3-0.4	8307
0.4-0.5	4086
0.5-0.6	4617
0.6-0.7	2097
0.7-0.8	331
0.8-0.85	64
0.85-0.9	9
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	0.8767	NPC474404
High Similarity	0.8667	NPC472853
High Similarity	0.863	NPC471046
High Similarity	0.8592	NPC469940
High Similarity	0.8592	NPC197701
High Similarity	0.8571	NPC321732
High Similarity	0.8571	NPC178541
High Similarity	0.8571	NPC324607
High Similarity	0.8514	NPC477918
Intermediate Similarity	0.8472	NPC474123
Intermediate Similarity	0.8472	NPC310766
Intermediate Similarity	0.8451	NPC477929
Intermediate Similarity	0.84	NPC199965
Intermediate Similarity	0.84	NPC476732
Intermediate Similarity	0.8356	NPC167702
Intermediate Similarity	0.8356	NPC280026
Intermediate Similarity	0.831	NPC319671
Intermediate Similarity	0.831	NPC252032
Intermediate Similarity	0.831	NPC469941
Intermediate Similarity	0.831	NPC476734
Intermediate Similarity	0.8267	NPC180199
Intermediate Similarity	0.8267	NPC477919
Intermediate Similarity	0.8267	NPC471151
Intermediate Similarity	0.8243	NPC477934
Intermediate Similarity	0.8243	NPC212733
Intermediate Similarity	0.8219	NPC475230
Intermediate Similarity	0.8205	NPC477935
Intermediate Similarity	0.8205	NPC24556
Intermediate Similarity	0.8205	NPC477936
Intermediate Similarity	0.8205	NPC289486
Intermediate Similarity	0.8205	NPC61107
Intermediate Similarity	0.8194	NPC108131
Intermediate Similarity	0.8182	NPC261616
Intermediate Similarity	0.8158	NPC185465
Intermediate Similarity	0.8143	NPC42060
Intermediate Similarity	0.8133	NPC477932
Intermediate Similarity	0.8133	NPC4209
Intermediate Similarity	0.8133	NPC477933
Intermediate Similarity	0.8108	NPC472854
Intermediate Similarity	0.8101	NPC259173
Intermediate Similarity	0.8101	NPC170862
Intermediate Similarity	0.8088	NPC306750
Intermediate Similarity	0.8082	NPC320549
Intermediate Similarity	0.8082	NPC58057
Intermediate Similarity	0.8082	NPC151018
Intermediate Similarity	0.8082	NPC156277
Intermediate Similarity	0.8077	NPC58631
Intermediate Similarity	0.8077	NPC472230
Intermediate Similarity	0.8077	NPC472229
Intermediate Similarity	0.8077	NPC77311
Intermediate Similarity	0.8056	NPC474962
Intermediate Similarity	0.8056	NPC64466
Intermediate Similarity	0.8056	NPC131892
Intermediate Similarity	0.8056	NPC6120
Intermediate Similarity	0.8056	NPC327728
Intermediate Similarity	0.8056	NPC213178
Intermediate Similarity	0.8056	NPC295788
Intermediate Similarity	0.8052	NPC472310
Intermediate Similarity	0.8052	NPC80891
Intermediate Similarity	0.8052	NPC201276
Intermediate Similarity	0.8052	NPC471475
Intermediate Similarity	0.8052	NPC320144
Intermediate Similarity	0.8026	NPC298168
Intermediate Similarity	0.8026	NPC143133
Intermediate Similarity	0.8026	NPC317913
Intermediate Similarity	0.8026	NPC207010
Intermediate Similarity	0.8025	NPC195640
Intermediate Similarity	0.8	NPC179858
Intermediate Similarity	0.8	NPC471044
Intermediate Similarity	0.8	NPC319909
Intermediate Similarity	0.8	NPC472311
Intermediate Similarity	0.8	NPC473336
Intermediate Similarity	0.8	NPC72444
Intermediate Similarity	0.7975	NPC13494
Intermediate Similarity	0.7973	NPC232112
Intermediate Similarity	0.7945	NPC477850
Intermediate Similarity	0.7922	NPC224802
Intermediate Similarity	0.7922	NPC324700
Intermediate Similarity	0.7922	NPC63020
Intermediate Similarity	0.7922	NPC34046
Intermediate Similarity	0.7922	NPC80089
Intermediate Similarity	0.7922	NPC171426
Intermediate Similarity	0.7922	NPC329117
Intermediate Similarity	0.7901	NPC323765
Intermediate Similarity	0.7887	NPC268736
Intermediate Similarity	0.7887	NPC477931
Intermediate Similarity	0.7875	NPC15821
Intermediate Similarity	0.7875	NPC245866
Intermediate Similarity	0.7867	NPC477930
Intermediate Similarity	0.7867	NPC254340
Intermediate Similarity	0.7838	NPC126642
Intermediate Similarity	0.7838	NPC478227
Intermediate Similarity	0.7838	NPC89310
Intermediate Similarity	0.7831	NPC28227
Intermediate Similarity	0.7821	NPC73013
Intermediate Similarity	0.7821	NPC245029
Intermediate Similarity	0.7821	NPC31302
Intermediate Similarity	0.7808	NPC196197
Intermediate Similarity	0.7805	NPC472505
Intermediate Similarity	0.7805	NPC92139
Intermediate Similarity	0.7778	NPC478180
Intermediate Similarity	0.7778	NPC263974
Intermediate Similarity	0.7778	NPC130459
Intermediate Similarity	0.7778	NPC474221
Intermediate Similarity	0.7778	NPC475509
Intermediate Similarity	0.7765	NPC52756
Intermediate Similarity	0.7763	NPC97534
Intermediate Similarity	0.7763	NPC195155
Intermediate Similarity	0.7763	NPC174964
Intermediate Similarity	0.7763	NPC21220
Intermediate Similarity	0.7763	NPC27349
Intermediate Similarity	0.7763	NPC24014
Intermediate Similarity	0.7763	NPC125767
Intermediate Similarity	0.7763	NPC273366
Intermediate Similarity	0.775	NPC30583
Intermediate Similarity	0.7738	NPC472234
Intermediate Similarity	0.7738	NPC472233
Intermediate Similarity	0.7733	NPC248567
Intermediate Similarity	0.7733	NPC279241
Intermediate Similarity	0.7733	NPC474755
Intermediate Similarity	0.7733	NPC109510
Intermediate Similarity	0.7722	NPC470609
Intermediate Similarity	0.7722	NPC1882
Intermediate Similarity	0.7711	NPC134197
Intermediate Similarity	0.7692	NPC243594
Intermediate Similarity	0.7692	NPC31031
Intermediate Similarity	0.7692	NPC471045
Intermediate Similarity	0.7683	NPC474971
Intermediate Similarity	0.7683	NPC98270
Intermediate Similarity	0.7674	NPC476189
Intermediate Similarity	0.7674	NPC228700
Intermediate Similarity	0.7674	NPC475700
Intermediate Similarity	0.7671	NPC473225
Intermediate Similarity	0.7671	NPC281203
Intermediate Similarity	0.7671	NPC100917
Intermediate Similarity	0.7671	NPC469724
Intermediate Similarity	0.7671	NPC31187
Intermediate Similarity	0.7662	NPC472486
Intermediate Similarity	0.7662	NPC472487
Intermediate Similarity	0.7662	NPC5767
Intermediate Similarity	0.7662	NPC475742
Intermediate Similarity	0.7654	NPC472847
Intermediate Similarity	0.7654	NPC471037
Intermediate Similarity	0.7647	NPC77756
Intermediate Similarity	0.7639	NPC84562
Intermediate Similarity	0.7632	NPC55508
Intermediate Similarity	0.7632	NPC133922
Intermediate Similarity	0.7632	NPC272359
Intermediate Similarity	0.7625	NPC469745
Intermediate Similarity	0.7625	NPC280781
Intermediate Similarity	0.7625	NPC48756
Intermediate Similarity	0.7625	NPC12933
Intermediate Similarity	0.7612	NPC143597
Intermediate Similarity	0.7612	NPC151464
Intermediate Similarity	0.76	NPC472309
Intermediate Similarity	0.76	NPC473267
Intermediate Similarity	0.7595	NPC476176
Intermediate Similarity	0.759	NPC474448
Intermediate Similarity	0.759	NPC472272
Intermediate Similarity	0.759	NPC80590
Intermediate Similarity	0.759	NPC471042
Intermediate Similarity	0.7586	NPC477495
Intermediate Similarity	0.7586	NPC470423
Intermediate Similarity	0.7586	NPC206878
Intermediate Similarity	0.7576	NPC288296
Intermediate Similarity	0.7576	NPC53245
Intermediate Similarity	0.7564	NPC23884
Intermediate Similarity	0.7564	NPC221420
Intermediate Similarity	0.7564	NPC264602
Intermediate Similarity	0.7564	NPC475031
Intermediate Similarity	0.7564	NPC171658
Intermediate Similarity	0.7561	NPC109512
Intermediate Similarity	0.7534	NPC41542
Intermediate Similarity	0.7532	NPC478105
Intermediate Similarity	0.7532	NPC159789
Intermediate Similarity	0.7531	NPC164289
Intermediate Similarity	0.7531	NPC148740
Intermediate Similarity	0.7531	NPC102156
Intermediate Similarity	0.7531	NPC100366
Intermediate Similarity	0.7531	NPC170985
Intermediate Similarity	0.7531	NPC121121
Intermediate Similarity	0.7531	NPC242771
Intermediate Similarity	0.7531	NPC328007
Intermediate Similarity	0.7531	NPC311642
Intermediate Similarity	0.7531	NPC317066
Intermediate Similarity	0.75	NPC477851
Intermediate Similarity	0.75	NPC470031
Intermediate Similarity	0.75	NPC170038
Intermediate Similarity	0.75	NPC280877
Intermediate Similarity	0.7471	NPC472231
Intermediate Similarity	0.7471	NPC472232
Intermediate Similarity	0.747	NPC470223
Intermediate Similarity	0.747	NPC62572
Intermediate Similarity	0.7468	NPC26029
Intermediate Similarity	0.7468	NPC478128
Intermediate Similarity	0.7467	NPC476731
Intermediate Similarity	0.7463	NPC184819
Intermediate Similarity	0.7439	NPC217559
Intermediate Similarity	0.7439	NPC472744
Intermediate Similarity	0.7439	NPC292458

Drug Structure

NPD5777 OpenBabel08211708292D 26 29 0 0 1 0 0 0 0 0999 V2000 0.4394 -3.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 2.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 2.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 2.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 1.4547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5235 2.4262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8413 1.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6821 0.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2042 2.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -0.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5629 -2.1039 0.0000 C 0 0 0 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 -2.5232 1.4552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0758 2.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -1.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 2 1 1 0 0 0 14 19 1 0 0 0 0 15 23 1 6 0 0 0 16 7 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 22 1 6 0 0 0 18 23 1 6 0 0 0 19 24 2 0 0 0 0 20 22 1 6 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 3 1 6 0 0 0 23 4 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DAP000840
DrugBank
ChEMBL
IUPHAR/BPS	6947
PharmaGKB
KEGG Drug
PubChem CID	224004
ChEBI
CAS Number

Drug Properties

Molecular Weight	360.27
ALogP	0.992
MLogP	3.66
XLogP	5.784
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	43.37
RO5 Violation	1