NPASS drugs

Drug Information

Drug ID:	NPD3698
Drug Name:	Stanolone
Molecular Formula:	C19H30O2
Canonical SMILES:	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
Standard InCHI:	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
Standard InCHIKey:	NVKAWKQGWWIWPM-ABEVXSGRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3698

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	153
0.1-0.2	1732
0.2-0.3	8872
0.3-0.4	9245
0.4-0.5	4205
0.5-0.6	4047
0.6-0.7	2084
0.7-0.8	435
0.8-0.85	77
0.85-0.9	27
0.9-0.95	10
0.95-1	3

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	1.0	NPC324607
High Similarity	1.0	NPC321732
High Similarity	0.9552	NPC310766
High Similarity	0.9394	NPC327728
High Similarity	0.9394	NPC6120
High Similarity	0.9394	NPC131892
High Similarity	0.9394	NPC213178
High Similarity	0.913	NPC472854
High Similarity	0.9118	NPC89310
High Similarity	0.9118	NPC320549
High Similarity	0.9118	NPC58057
High Similarity	0.9118	NPC156277
High Similarity	0.9118	NPC151018
High Similarity	0.8986	NPC232112
High Similarity	0.8857	NPC254340
High Similarity	0.8857	NPC133922
High Similarity	0.8841	NPC473267
High Similarity	0.8732	NPC125767
High Similarity	0.8732	NPC24014
High Similarity	0.8732	NPC195155
High Similarity	0.8732	NPC27349
High Similarity	0.8732	NPC273366
High Similarity	0.8732	NPC97534
High Similarity	0.8732	NPC21220
High Similarity	0.8732	NPC174964
High Similarity	0.8732	NPC159789
High Similarity	0.8696	NPC476731
High Similarity	0.8649	NPC470609
High Similarity	0.8611	NPC475742
High Similarity	0.8611	NPC472486
High Similarity	0.8611	NPC5767
High Similarity	0.8611	NPC472487
High Similarity	0.8592	NPC167702
High Similarity	0.8592	NPC280026
High Similarity	0.8551	NPC252032
High Similarity	0.8551	NPC319671
High Similarity	0.8551	NPC476734
High Similarity	0.8551	NPC469941
High Similarity	0.8533	NPC469745
High Similarity	0.8514	NPC472310
Intermediate Similarity	0.8493	NPC23884
Intermediate Similarity	0.8493	NPC221420
Intermediate Similarity	0.8493	NPC474404
Intermediate Similarity	0.8493	NPC180199
Intermediate Similarity	0.8493	NPC477919
Intermediate Similarity	0.8493	NPC264602
Intermediate Similarity	0.8493	NPC475031
Intermediate Similarity	0.8472	NPC212733
Intermediate Similarity	0.8472	NPC472311
Intermediate Similarity	0.8429	NPC477850
Intermediate Similarity	0.8429	NPC477929
Intermediate Similarity	0.8421	NPC317066
Intermediate Similarity	0.8421	NPC328007
Intermediate Similarity	0.8406	NPC473225
Intermediate Similarity	0.8406	NPC2568
Intermediate Similarity	0.8406	NPC260319
Intermediate Similarity	0.8406	NPC180777
Intermediate Similarity	0.8406	NPC103647
Intermediate Similarity	0.8406	NPC474954
Intermediate Similarity	0.8378	NPC199965
Intermediate Similarity	0.8378	NPC185465
Intermediate Similarity	0.8378	NPC476732
Intermediate Similarity	0.8358	NPC118937
Intermediate Similarity	0.8358	NPC167995
Intermediate Similarity	0.8358	NPC281540
Intermediate Similarity	0.8358	NPC159654
Intermediate Similarity	0.8356	NPC4209
Intermediate Similarity	0.8312	NPC327451
Intermediate Similarity	0.831	NPC126642
Intermediate Similarity	0.8289	NPC77311
Intermediate Similarity	0.8286	NPC64466
Intermediate Similarity	0.8267	NPC320144
Intermediate Similarity	0.8243	NPC317913
Intermediate Similarity	0.8243	NPC207010
Intermediate Similarity	0.8243	NPC143133
Intermediate Similarity	0.8243	NPC298168
Intermediate Similarity	0.8194	NPC68426
Intermediate Similarity	0.8194	NPC282905
Intermediate Similarity	0.8194	NPC477229
Intermediate Similarity	0.8182	NPC46881
Intermediate Similarity	0.8169	NPC108131
Intermediate Similarity	0.8158	NPC472853
Intermediate Similarity	0.8133	NPC80089
Intermediate Similarity	0.8133	NPC324700
Intermediate Similarity	0.8133	NPC171426
Intermediate Similarity	0.8133	NPC224802
Intermediate Similarity	0.8133	NPC34046
Intermediate Similarity	0.8116	NPC268736
Intermediate Similarity	0.8116	NPC42060
Intermediate Similarity	0.8116	NPC477931
Intermediate Similarity	0.8116	NPC44122
Intermediate Similarity	0.8082	NPC159325
Intermediate Similarity	0.8082	NPC168511
Intermediate Similarity	0.8082	NPC477930
Intermediate Similarity	0.8082	NPC130011
Intermediate Similarity	0.8077	NPC472498
Intermediate Similarity	0.8077	NPC245866
Intermediate Similarity	0.8077	NPC259173
Intermediate Similarity	0.8056	NPC469940
Intermediate Similarity	0.8056	NPC290058
Intermediate Similarity	0.8028	NPC196197
Intermediate Similarity	0.8028	NPC474962
Intermediate Similarity	0.8026	NPC31302
Intermediate Similarity	0.8026	NPC245029
Intermediate Similarity	0.8026	NPC52951
Intermediate Similarity	0.8026	NPC201276
Intermediate Similarity	0.8026	NPC80891
Intermediate Similarity	0.8026	NPC201459
Intermediate Similarity	0.8	NPC476727
Intermediate Similarity	0.8	NPC478180
Intermediate Similarity	0.8	NPC474221
Intermediate Similarity	0.8	NPC477918
Intermediate Similarity	0.8	NPC474448
Intermediate Similarity	0.8	NPC476726
Intermediate Similarity	0.8	NPC130459
Intermediate Similarity	0.8	NPC472984
Intermediate Similarity	0.8	NPC106078
Intermediate Similarity	0.7975	NPC82902
Intermediate Similarity	0.7975	NPC58841
Intermediate Similarity	0.7975	NPC329043
Intermediate Similarity	0.7975	NPC161423
Intermediate Similarity	0.7975	NPC227064
Intermediate Similarity	0.7975	NPC321187
Intermediate Similarity	0.7973	NPC267753
Intermediate Similarity	0.7971	NPC475943
Intermediate Similarity	0.7971	NPC243469
Intermediate Similarity	0.7971	NPC190827
Intermediate Similarity	0.7949	NPC477935
Intermediate Similarity	0.7949	NPC30583
Intermediate Similarity	0.7949	NPC289486
Intermediate Similarity	0.7949	NPC170985
Intermediate Similarity	0.7949	NPC61107
Intermediate Similarity	0.7949	NPC477858
Intermediate Similarity	0.7949	NPC145143
Intermediate Similarity	0.7949	NPC110780
Intermediate Similarity	0.7945	NPC81759
Intermediate Similarity	0.7945	NPC474123
Intermediate Similarity	0.7941	NPC114891
Intermediate Similarity	0.7922	NPC477851
Intermediate Similarity	0.7895	NPC329117
Intermediate Similarity	0.7879	NPC476735
Intermediate Similarity	0.7875	NPC474218
Intermediate Similarity	0.7867	NPC477932
Intermediate Similarity	0.7867	NPC477933
Intermediate Similarity	0.7867	NPC108840
Intermediate Similarity	0.7848	NPC268578
Intermediate Similarity	0.7848	NPC472744
Intermediate Similarity	0.7848	NPC475726
Intermediate Similarity	0.7848	NPC292458
Intermediate Similarity	0.7848	NPC217559
Intermediate Similarity	0.7848	NPC472743
Intermediate Similarity	0.7821	NPC474484
Intermediate Similarity	0.7821	NPC103754
Intermediate Similarity	0.7821	NPC12933
Intermediate Similarity	0.7821	NPC58631
Intermediate Similarity	0.7812	NPC53245
Intermediate Similarity	0.7812	NPC288296
Intermediate Similarity	0.7808	NPC472309
Intermediate Similarity	0.7794	NPC71460
Intermediate Similarity	0.7794	NPC218585
Intermediate Similarity	0.7794	NPC148174
Intermediate Similarity	0.7778	NPC472272
Intermediate Similarity	0.7778	NPC469994
Intermediate Similarity	0.7778	NPC477820
Intermediate Similarity	0.7778	NPC80590
Intermediate Similarity	0.7763	NPC472746
Intermediate Similarity	0.7763	NPC149249
Intermediate Similarity	0.775	NPC50438
Intermediate Similarity	0.775	NPC474996
Intermediate Similarity	0.775	NPC471044
Intermediate Similarity	0.775	NPC263974
Intermediate Similarity	0.775	NPC474482
Intermediate Similarity	0.775	NPC474233
Intermediate Similarity	0.775	NPC473336
Intermediate Similarity	0.775	NPC475745
Intermediate Similarity	0.7746	NPC63190
Intermediate Similarity	0.7733	NPC477934
Intermediate Similarity	0.7733	NPC179858
Intermediate Similarity	0.7722	NPC268040
Intermediate Similarity	0.7722	NPC151519
Intermediate Similarity	0.7722	NPC477936
Intermediate Similarity	0.7722	NPC121121
Intermediate Similarity	0.7692	NPC164999
Intermediate Similarity	0.7692	NPC261616
Intermediate Similarity	0.7683	NPC134197
Intermediate Similarity	0.7683	NPC317590
Intermediate Similarity	0.7683	NPC472497
Intermediate Similarity	0.7683	NPC472495
Intermediate Similarity	0.7681	NPC236099
Intermediate Similarity	0.7681	NPC209686
Intermediate Similarity	0.7681	NPC249078
Intermediate Similarity	0.7671	NPC232925
Intermediate Similarity	0.7671	NPC251201
Intermediate Similarity	0.7671	NPC63588
Intermediate Similarity	0.7662	NPC26029
Intermediate Similarity	0.7654	NPC102292
Intermediate Similarity	0.7654	NPC292553
Intermediate Similarity	0.7654	NPC76518
Intermediate Similarity	0.7639	NPC100917
Intermediate Similarity	0.7639	NPC31187

Drug Structure

NPD3698 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5145 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -2.4181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1901 -2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -1.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6765 -0.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8383 0.4836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5148 -1.4503 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 5.0589 -2.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 1.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 6 0 0 0 13 20 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002525
DrugBank	DB02901
ChEMBL	CHEMBL27769
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07456
PubChem CID	10635
ChEBI	16330
CAS Number	521-18-6

Drug Properties

Molecular Weight	290.22
ALogP	0.0179
MLogP	3.33
XLogP	4.498
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0