NPASS drugs

Drug Information

Drug ID:	NPD4058
Drug Name:	Exemestane
Molecular Formula:	C20H24O2
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Standard InCHI:	InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
Standard InCHIKey:	BFYIZQONLCFLEV-DAELLWKTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4058

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	110
0.1-0.2	1096
0.2-0.3	4392
0.3-0.4	11918
0.4-0.5	6683
0.5-0.6	4328
0.6-0.7	1818
0.7-0.8	444
0.8-0.85	52
0.85-0.9	21
0.9-0.95	24
0.95-1	4

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	0.9706	NPC54123
High Similarity	0.9559	NPC265782
High Similarity	0.9559	NPC2634
High Similarity	0.9559	NPC251929
High Similarity	0.9429	NPC329866
High Similarity	0.9429	NPC474796
High Similarity	0.9429	NPC474797
High Similarity	0.9412	NPC139397
High Similarity	0.9296	NPC473171
High Similarity	0.9286	NPC251705
High Similarity	0.9286	NPC474228
High Similarity	0.9286	NPC303613
High Similarity	0.9275	NPC260040
High Similarity	0.9275	NPC307176
High Similarity	0.9167	NPC469793
High Similarity	0.9167	NPC69408
High Similarity	0.9167	NPC469796
High Similarity	0.9155	NPC309852
High Similarity	0.9143	NPC470078
High Similarity	0.9143	NPC305501
High Similarity	0.9143	NPC115023
High Similarity	0.9143	NPC234707
High Similarity	0.9028	NPC293803
High Similarity	0.9014	NPC470044
High Similarity	0.9014	NPC470045
High Similarity	0.9	NPC159577
High Similarity	0.9	NPC35734
High Similarity	0.9	NPC282593
High Similarity	0.8986	NPC188292
High Similarity	0.8986	NPC260474
High Similarity	0.8986	NPC310992
High Similarity	0.8971	NPC323005
High Similarity	0.8889	NPC255021
High Similarity	0.8873	NPC181204
High Similarity	0.8857	NPC182815
High Similarity	0.88	NPC170793
High Similarity	0.8767	NPC255650
High Similarity	0.8714	NPC87141
High Similarity	0.8714	NPC20610
High Similarity	0.8696	NPC92327
High Similarity	0.8684	NPC474509
High Similarity	0.8676	NPC212210
High Similarity	0.8676	NPC469662
High Similarity	0.8611	NPC5701
High Similarity	0.8592	NPC256846
High Similarity	0.8571	NPC176107
High Similarity	0.8551	NPC251118
High Similarity	0.8529	NPC197238
High Similarity	0.8529	NPC202118
Intermediate Similarity	0.8472	NPC40574
Intermediate Similarity	0.8462	NPC469804
Intermediate Similarity	0.8462	NPC469806
Intermediate Similarity	0.8462	NPC469805
Intermediate Similarity	0.8462	NPC469799
Intermediate Similarity	0.8442	NPC469797
Intermediate Similarity	0.8442	NPC469798
Intermediate Similarity	0.8356	NPC225467
Intermediate Similarity	0.8356	NPC190035
Intermediate Similarity	0.8354	NPC3856
Intermediate Similarity	0.8354	NPC474790
Intermediate Similarity	0.8354	NPC474976
Intermediate Similarity	0.8354	NPC279639
Intermediate Similarity	0.8312	NPC90965
Intermediate Similarity	0.831	NPC475523
Intermediate Similarity	0.8261	NPC288253
Intermediate Similarity	0.8261	NPC165695
Intermediate Similarity	0.825	NPC87552
Intermediate Similarity	0.8235	NPC127582
Intermediate Similarity	0.8228	NPC472239
Intermediate Similarity	0.8219	NPC214770
Intermediate Similarity	0.8219	NPC477856
Intermediate Similarity	0.8194	NPC155198
Intermediate Similarity	0.8182	NPC189485
Intermediate Similarity	0.8182	NPC82635
Intermediate Similarity	0.8182	NPC470052
Intermediate Similarity	0.8171	NPC476293
Intermediate Similarity	0.8171	NPC163016
Intermediate Similarity	0.8171	NPC75315
Intermediate Similarity	0.8169	NPC176171
Intermediate Similarity	0.8158	NPC474463
Intermediate Similarity	0.8158	NPC1254
Intermediate Similarity	0.8148	NPC29447
Intermediate Similarity	0.8143	NPC285371
Intermediate Similarity	0.8143	NPC475124
Intermediate Similarity	0.8116	NPC213152
Intermediate Similarity	0.8108	NPC223187
Intermediate Similarity	0.8088	NPC472304
Intermediate Similarity	0.8088	NPC259261
Intermediate Similarity	0.8088	NPC276764
Intermediate Similarity	0.8082	NPC477857
Intermediate Similarity	0.8082	NPC286814
Intermediate Similarity	0.8077	NPC27817
Intermediate Similarity	0.8052	NPC91665
Intermediate Similarity	0.8026	NPC476346
Intermediate Similarity	0.8	NPC193347
Intermediate Similarity	0.8	NPC100297
Intermediate Similarity	0.8	NPC3511
Intermediate Similarity	0.8	NPC32285
Intermediate Similarity	0.8	NPC320514
Intermediate Similarity	0.8	NPC472867
Intermediate Similarity	0.8	NPC142253
Intermediate Similarity	0.7976	NPC474844
Intermediate Similarity	0.7975	NPC472478
Intermediate Similarity	0.7975	NPC476809
Intermediate Similarity	0.7971	NPC25853
Intermediate Similarity	0.7952	NPC136548
Intermediate Similarity	0.7952	NPC93778
Intermediate Similarity	0.7949	NPC115515
Intermediate Similarity	0.7949	NPC469996
Intermediate Similarity	0.7945	NPC82477
Intermediate Similarity	0.7945	NPC39157
Intermediate Similarity	0.7945	NPC296697
Intermediate Similarity	0.7945	NPC142754
Intermediate Similarity	0.7941	NPC27610
Intermediate Similarity	0.7941	NPC311852
Intermediate Similarity	0.7941	NPC56905
Intermediate Similarity	0.7941	NPC94991
Intermediate Similarity	0.7941	NPC266295
Intermediate Similarity	0.7941	NPC60772
Intermediate Similarity	0.7901	NPC118423
Intermediate Similarity	0.7895	NPC128346
Intermediate Similarity	0.7895	NPC211641
Intermediate Similarity	0.7895	NPC219232
Intermediate Similarity	0.7887	NPC4638
Intermediate Similarity	0.7875	NPC121984
Intermediate Similarity	0.7875	NPC4166
Intermediate Similarity	0.7867	NPC474562
Intermediate Similarity	0.7857	NPC60565
Intermediate Similarity	0.7848	NPC190211
Intermediate Similarity	0.7821	NPC472300
Intermediate Similarity	0.7821	NPC470557
Intermediate Similarity	0.7808	NPC220210
Intermediate Similarity	0.7808	NPC193770
Intermediate Similarity	0.7808	NPC20181
Intermediate Similarity	0.7808	NPC290350
Intermediate Similarity	0.7808	NPC4370
Intermediate Similarity	0.7805	NPC16287
Intermediate Similarity	0.7805	NPC178025
Intermediate Similarity	0.7805	NPC237712
Intermediate Similarity	0.7805	NPC144258
Intermediate Similarity	0.7805	NPC329043
Intermediate Similarity	0.7805	NPC214043
Intermediate Similarity	0.7805	NPC85774
Intermediate Similarity	0.7805	NPC181743
Intermediate Similarity	0.7805	NPC321187
Intermediate Similarity	0.7805	NPC161423
Intermediate Similarity	0.7805	NPC227064
Intermediate Similarity	0.7805	NPC58841
Intermediate Similarity	0.7794	NPC115385
Intermediate Similarity	0.7791	NPC204341
Intermediate Similarity	0.7778	NPC268122
Intermediate Similarity	0.7778	NPC94200
Intermediate Similarity	0.7778	NPC268039
Intermediate Similarity	0.7778	NPC311092
Intermediate Similarity	0.7765	NPC262043
Intermediate Similarity	0.7763	NPC56747
Intermediate Similarity	0.7763	NPC109576
Intermediate Similarity	0.7763	NPC474488
Intermediate Similarity	0.7763	NPC180015
Intermediate Similarity	0.7763	NPC130016
Intermediate Similarity	0.775	NPC287063
Intermediate Similarity	0.7746	NPC472306
Intermediate Similarity	0.7738	NPC58063
Intermediate Similarity	0.7738	NPC141292
Intermediate Similarity	0.7722	NPC105197
Intermediate Similarity	0.7722	NPC228911
Intermediate Similarity	0.7711	NPC8571
Intermediate Similarity	0.7711	NPC323765
Intermediate Similarity	0.7711	NPC469948
Intermediate Similarity	0.7711	NPC60350
Intermediate Similarity	0.7692	NPC110725
Intermediate Similarity	0.7683	NPC41539
Intermediate Similarity	0.7683	NPC69279
Intermediate Similarity	0.7683	NPC102197
Intermediate Similarity	0.7683	NPC83569
Intermediate Similarity	0.7681	NPC30215
Intermediate Similarity	0.7674	NPC129913
Intermediate Similarity	0.7674	NPC475965
Intermediate Similarity	0.7674	NPC474842
Intermediate Similarity	0.7671	NPC168824
Intermediate Similarity	0.7671	NPC39462
Intermediate Similarity	0.7671	NPC43300
Intermediate Similarity	0.7671	NPC107704
Intermediate Similarity	0.7671	NPC189917
Intermediate Similarity	0.7671	NPC96812
Intermediate Similarity	0.7662	NPC159497
Intermediate Similarity	0.7662	NPC20025
Intermediate Similarity	0.7654	NPC475833
Intermediate Similarity	0.7654	NPC225515
Intermediate Similarity	0.7654	NPC470034
Intermediate Similarity	0.7654	NPC147066
Intermediate Similarity	0.7654	NPC475863
Intermediate Similarity	0.7654	NPC278459
Intermediate Similarity	0.7654	NPC477372
Intermediate Similarity	0.7647	NPC292491
Intermediate Similarity	0.7647	NPC310752
Intermediate Similarity	0.7639	NPC6697
Intermediate Similarity	0.7639	NPC473902
Intermediate Similarity	0.7632	NPC133253
Intermediate Similarity	0.7632	NPC21944

Drug Structure

NPD4058 OpenBabel08211704332D 22 25 0 0 1 0 0 0 0 0999 V2000 1.6725 -3.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -1.4466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6717 -0.9639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5078 -2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -1.4461 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 5.0443 -2.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 21 2 0 0 0 0 14 10 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 6 0 0 0 16 19 1 6 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 2 1 6 0 0 0 20 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DAP000625
DrugBank	DB00990
ChEMBL	CHEMBL1200374
IUPHAR/BPS	7073
PharmaGKB	PA449563
KEGG Drug	D00963
PubChem CID	60198
ChEBI	4953
CAS Number	107868-30-4

Drug Properties

Molecular Weight	296.18
ALogP	1.6102
MLogP	3.44
XLogP	3.819
HDA	2
HBD	0
Rotatable Bonds	2
TPSA	34.14
RO5 Violation	0