NPASS drugs

Drug Information

Drug ID:	NPD4243
Drug Name:	Ethylestrenol
Molecular Formula:	C20H32O
Canonical SMILES:	CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12
Standard InCHI:	InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
Standard InCHIKey:	AOXRBFRFYPMWLR-XGXHKTLJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4243

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	89
0.1-0.2	1071
0.2-0.3	6166
0.3-0.4	11346
0.4-0.5	4763
0.5-0.6	4062
0.6-0.7	2537
0.7-0.8	705
0.8-0.85	116
0.85-0.9	34
0.9-0.95	0
0.95-1	1

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	0.9552	NPC475728
High Similarity	0.8904	NPC477514
High Similarity	0.8904	NPC477522
High Similarity	0.8784	NPC1319
High Similarity	0.8767	NPC318495
High Similarity	0.8767	NPC198968
High Similarity	0.8767	NPC155986
High Similarity	0.875	NPC257347
High Similarity	0.875	NPC162742
High Similarity	0.875	NPC141071
High Similarity	0.875	NPC471723
High Similarity	0.875	NPC22105
High Similarity	0.875	NPC28657
High Similarity	0.875	NPC230301
High Similarity	0.875	NPC304309
High Similarity	0.875	NPC285893
High Similarity	0.875	NPC134847
High Similarity	0.875	NPC288035
High Similarity	0.875	NPC136188
High Similarity	0.8696	NPC160209
High Similarity	0.8667	NPC26117
High Similarity	0.863	NPC247325
High Similarity	0.863	NPC244488
High Similarity	0.863	NPC134330
High Similarity	0.863	NPC189883
High Similarity	0.863	NPC240604
High Similarity	0.863	NPC129165
High Similarity	0.863	NPC321016
High Similarity	0.863	NPC300324
High Similarity	0.863	NPC107059
High Similarity	0.863	NPC321381
High Similarity	0.863	NPC113733
High Similarity	0.863	NPC96319
High Similarity	0.8533	NPC328714
High Similarity	0.8514	NPC34019
Intermediate Similarity	0.8485	NPC135648
Intermediate Similarity	0.8485	NPC252809
Intermediate Similarity	0.8472	NPC474140
Intermediate Similarity	0.8442	NPC1272
Intermediate Similarity	0.8442	NPC193347
Intermediate Similarity	0.8442	NPC470614
Intermediate Similarity	0.8429	NPC94192
Intermediate Similarity	0.8421	NPC241290
Intermediate Similarity	0.8421	NPC164840
Intermediate Similarity	0.8421	NPC209944
Intermediate Similarity	0.8406	NPC279434
Intermediate Similarity	0.84	NPC307965
Intermediate Similarity	0.84	NPC474216
Intermediate Similarity	0.84	NPC18603
Intermediate Similarity	0.84	NPC473943
Intermediate Similarity	0.84	NPC76931
Intermediate Similarity	0.84	NPC87604
Intermediate Similarity	0.84	NPC285761
Intermediate Similarity	0.8378	NPC46160
Intermediate Similarity	0.8378	NPC237460
Intermediate Similarity	0.8378	NPC470362
Intermediate Similarity	0.8378	NPC202642
Intermediate Similarity	0.8354	NPC474349
Intermediate Similarity	0.8354	NPC474189
Intermediate Similarity	0.8354	NPC318390
Intermediate Similarity	0.8333	NPC5698
Intermediate Similarity	0.8312	NPC47761
Intermediate Similarity	0.8312	NPC264245
Intermediate Similarity	0.8289	NPC81306
Intermediate Similarity	0.8289	NPC273410
Intermediate Similarity	0.8289	NPC80530
Intermediate Similarity	0.8289	NPC47982
Intermediate Similarity	0.8289	NPC215843
Intermediate Similarity	0.8289	NPC28862
Intermediate Similarity	0.8289	NPC84694
Intermediate Similarity	0.8289	NPC143182
Intermediate Similarity	0.8289	NPC30986
Intermediate Similarity	0.8289	NPC109546
Intermediate Similarity	0.8289	NPC209430
Intermediate Similarity	0.8286	NPC197805
Intermediate Similarity	0.8267	NPC214570
Intermediate Similarity	0.825	NPC152808
Intermediate Similarity	0.825	NPC293287
Intermediate Similarity	0.8243	NPC121744
Intermediate Similarity	0.8243	NPC471468
Intermediate Similarity	0.8243	NPC322353
Intermediate Similarity	0.8243	NPC118508
Intermediate Similarity	0.8235	NPC474480
Intermediate Similarity	0.8228	NPC144258
Intermediate Similarity	0.8228	NPC82902
Intermediate Similarity	0.8228	NPC124172
Intermediate Similarity	0.8228	NPC209802
Intermediate Similarity	0.8209	NPC323153
Intermediate Similarity	0.8205	NPC20853
Intermediate Similarity	0.8205	NPC201852
Intermediate Similarity	0.8205	NPC30166
Intermediate Similarity	0.8205	NPC49964
Intermediate Similarity	0.8182	NPC236112
Intermediate Similarity	0.8182	NPC234193
Intermediate Similarity	0.8182	NPC236237
Intermediate Similarity	0.8182	NPC102253
Intermediate Similarity	0.8182	NPC13554
Intermediate Similarity	0.8182	NPC322313
Intermediate Similarity	0.8158	NPC244385
Intermediate Similarity	0.8158	NPC186191
Intermediate Similarity	0.8158	NPC6978
Intermediate Similarity	0.8158	NPC302041
Intermediate Similarity	0.8158	NPC138621
Intermediate Similarity	0.8158	NPC167037
Intermediate Similarity	0.8158	NPC275910
Intermediate Similarity	0.8158	NPC85346
Intermediate Similarity	0.8158	NPC65897
Intermediate Similarity	0.8158	NPC205455
Intermediate Similarity	0.8143	NPC286669
Intermediate Similarity	0.8143	NPC222366
Intermediate Similarity	0.8143	NPC476039
Intermediate Similarity	0.8133	NPC73875
Intermediate Similarity	0.8125	NPC474218
Intermediate Similarity	0.8108	NPC27395
Intermediate Similarity	0.8108	NPC469533
Intermediate Similarity	0.8108	NPC469593
Intermediate Similarity	0.8108	NPC329090
Intermediate Similarity	0.8108	NPC469534
Intermediate Similarity	0.8101	NPC477818
Intermediate Similarity	0.8101	NPC475789
Intermediate Similarity	0.8101	NPC110778
Intermediate Similarity	0.8101	NPC474634
Intermediate Similarity	0.8101	NPC477852
Intermediate Similarity	0.8082	NPC164045
Intermediate Similarity	0.8077	NPC147066
Intermediate Similarity	0.8077	NPC474752
Intermediate Similarity	0.8077	NPC209620
Intermediate Similarity	0.8077	NPC7505
Intermediate Similarity	0.8077	NPC70927
Intermediate Similarity	0.8077	NPC474531
Intermediate Similarity	0.8077	NPC474731
Intermediate Similarity	0.8077	NPC474759
Intermediate Similarity	0.8077	NPC474683
Intermediate Similarity	0.8077	NPC82986
Intermediate Similarity	0.8077	NPC23852
Intermediate Similarity	0.8077	NPC6434
Intermediate Similarity	0.8077	NPC470383
Intermediate Similarity	0.8056	NPC476431
Intermediate Similarity	0.8025	NPC469994
Intermediate Similarity	0.8025	NPC201273
Intermediate Similarity	0.8025	NPC24277
Intermediate Similarity	0.8	NPC476737
Intermediate Similarity	0.8	NPC238352
Intermediate Similarity	0.8	NPC477009
Intermediate Similarity	0.8	NPC470077
Intermediate Similarity	0.8	NPC472480
Intermediate Similarity	0.8	NPC319090
Intermediate Similarity	0.8	NPC474047
Intermediate Similarity	0.8	NPC27243
Intermediate Similarity	0.8	NPC205845
Intermediate Similarity	0.8	NPC328104
Intermediate Similarity	0.7975	NPC218616
Intermediate Similarity	0.7975	NPC5985
Intermediate Similarity	0.7975	NPC50964
Intermediate Similarity	0.7975	NPC87489
Intermediate Similarity	0.7975	NPC470049
Intermediate Similarity	0.7975	NPC101462
Intermediate Similarity	0.7975	NPC189972
Intermediate Similarity	0.7975	NPC296701
Intermediate Similarity	0.7973	NPC471799
Intermediate Similarity	0.7973	NPC182717
Intermediate Similarity	0.7973	NPC472506
Intermediate Similarity	0.7973	NPC474743
Intermediate Similarity	0.7973	NPC201373
Intermediate Similarity	0.7952	NPC2983
Intermediate Similarity	0.7952	NPC76879
Intermediate Similarity	0.7945	NPC145498
Intermediate Similarity	0.7927	NPC317590
Intermediate Similarity	0.7922	NPC318136
Intermediate Similarity	0.7922	NPC312328
Intermediate Similarity	0.7922	NPC42853
Intermediate Similarity	0.7917	NPC208999
Intermediate Similarity	0.7917	NPC32055
Intermediate Similarity	0.7917	NPC216460
Intermediate Similarity	0.7901	NPC274448
Intermediate Similarity	0.7901	NPC157257
Intermediate Similarity	0.7895	NPC474231
Intermediate Similarity	0.7895	NPC315261
Intermediate Similarity	0.7879	NPC264779
Intermediate Similarity	0.7879	NPC179024
Intermediate Similarity	0.7875	NPC193870
Intermediate Similarity	0.7875	NPC141941
Intermediate Similarity	0.7875	NPC317458
Intermediate Similarity	0.7875	NPC207013
Intermediate Similarity	0.7867	NPC100334
Intermediate Similarity	0.7867	NPC476736
Intermediate Similarity	0.7867	NPC471797
Intermediate Similarity	0.7857	NPC320026
Intermediate Similarity	0.7857	NPC171441
Intermediate Similarity	0.7848	NPC201912
Intermediate Similarity	0.7848	NPC6707
Intermediate Similarity	0.7848	NPC38350
Intermediate Similarity	0.7838	NPC111234
Intermediate Similarity	0.7838	NPC167706
Intermediate Similarity	0.7838	NPC242001
Intermediate Similarity	0.7831	NPC470542
Intermediate Similarity	0.7831	NPC328313
Intermediate Similarity	0.7826	NPC282694
Intermediate Similarity	0.7826	NPC79576
Intermediate Similarity	0.7826	NPC194208

Drug Structure

NPD4243 OpenBabel08211704332D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.7210 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -3.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -3.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -2.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -2.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -1.9396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5221 -1.4545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6817 -1.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8410 -1.4550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8407 -0.4850 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 -0.8398 0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 7 1 1 0 0 0 15 16 1 0 0 0 0 16 10 1 6 0 0 0 16 17 1 0 0 0 0 17 9 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 1 0 0 0 20 3 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01493
ChEMBL	CHEMBL1200623
IUPHAR/BPS	6948
PharmaGKB	PA449539
KEGG Drug
PubChem CID
ChEBI	31578
CAS Number	965-90-2

Drug Properties

Molecular Weight	288.25
ALogP	0.2521
MLogP	3.55
XLogP	6.09
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	20.23
RO5 Violation	1