NPASS drugs

Drug Information

Drug ID:	NPD4747
Drug Name:	Progesterone
Molecular Formula:	C21H30O2
Canonical SMILES:	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Standard InCHI:	InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
Standard InCHIKey:	RJKFOVLPORLFTN-LEKSSAKUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4747

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	100
0.1-0.2	1222
0.2-0.3	6146
0.3-0.4	11325
0.4-0.5	5135
0.5-0.6	4267
0.6-0.7	2009
0.7-0.8	529
0.8-0.85	96
0.85-0.9	36
0.9-0.95	12
0.95-1	13

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	NPC307176
High Similarity	0.9846	NPC139397
High Similarity	0.9701	NPC474228
High Similarity	0.9701	NPC303613
High Similarity	0.9697	NPC35734
High Similarity	0.9697	NPC159577
High Similarity	0.9697	NPC251929
High Similarity	0.9697	NPC282593
High Similarity	0.9697	NPC260040
High Similarity	0.9697	NPC265782
High Similarity	0.9697	NPC2634
High Similarity	0.9552	NPC54123
High Similarity	0.9552	NPC115023
High Similarity	0.9412	NPC251705
High Similarity	0.9394	NPC20610
High Similarity	0.9286	NPC69408
High Similarity	0.9275	NPC255021
High Similarity	0.9275	NPC309852
High Similarity	0.9265	NPC234707
High Similarity	0.9265	NPC305501
High Similarity	0.9254	NPC182815
High Similarity	0.9143	NPC293803
High Similarity	0.913	NPC470044
High Similarity	0.913	NPC470045
High Similarity	0.9091	NPC323005
High Similarity	0.8986	NPC470078
High Similarity	0.8873	NPC473171
High Similarity	0.8873	NPC255650
High Similarity	0.8841	NPC40574
High Similarity	0.8841	NPC477856
High Similarity	0.8841	NPC214770
High Similarity	0.8824	NPC188292
High Similarity	0.8824	NPC260474
High Similarity	0.8806	NPC92327
High Similarity	0.8788	NPC212210
High Similarity	0.8788	NPC469662
High Similarity	0.8784	NPC474509
High Similarity	0.8769	NPC213152
High Similarity	0.8732	NPC474797
High Similarity	0.8732	NPC329866
High Similarity	0.8732	NPC474796
High Similarity	0.8714	NPC5701
High Similarity	0.8714	NPC223187
High Similarity	0.8714	NPC190035
High Similarity	0.8676	NPC176107
High Similarity	0.8649	NPC90965
High Similarity	0.8649	NPC170793
High Similarity	0.8636	NPC202118
High Similarity	0.8636	NPC165695
High Similarity	0.8636	NPC197238
High Similarity	0.8615	NPC127582
High Similarity	0.8553	NPC193347
High Similarity	0.8553	NPC472239
High Similarity	0.8553	NPC320514
High Similarity	0.8551	NPC310992
High Similarity	0.8551	NPC87141
High Similarity	0.8514	NPC82635
High Similarity	0.8514	NPC469996
High Similarity	0.8514	NPC470052
High Similarity	0.8507	NPC475124
High Similarity	0.8507	NPC285371
Intermediate Similarity	0.8493	NPC469796
Intermediate Similarity	0.8493	NPC469793
Intermediate Similarity	0.8462	NPC472304
Intermediate Similarity	0.8462	NPC259261
Intermediate Similarity	0.8462	NPC276764
Intermediate Similarity	0.8451	NPC181204
Intermediate Similarity	0.8429	NPC477857
Intermediate Similarity	0.8429	NPC256846
Intermediate Similarity	0.8429	NPC286814
Intermediate Similarity	0.8406	NPC475523
Intermediate Similarity	0.8382	NPC251118
Intermediate Similarity	0.8378	NPC91665
Intermediate Similarity	0.8358	NPC472306
Intermediate Similarity	0.8333	NPC214043
Intermediate Similarity	0.8333	NPC25853
Intermediate Similarity	0.8333	NPC237712
Intermediate Similarity	0.8333	NPC85774
Intermediate Similarity	0.8333	NPC144258
Intermediate Similarity	0.8312	NPC472867
Intermediate Similarity	0.8312	NPC142253
Intermediate Similarity	0.8312	NPC3511
Intermediate Similarity	0.8308	NPC94991
Intermediate Similarity	0.8308	NPC266295
Intermediate Similarity	0.8308	NPC27610
Intermediate Similarity	0.8308	NPC56905
Intermediate Similarity	0.8289	NPC472478
Intermediate Similarity	0.8286	NPC142754
Intermediate Similarity	0.8286	NPC82477
Intermediate Similarity	0.8286	NPC296697
Intermediate Similarity	0.8286	NPC155198
Intermediate Similarity	0.8286	NPC39157
Intermediate Similarity	0.8261	NPC168824
Intermediate Similarity	0.8261	NPC189917
Intermediate Similarity	0.8261	NPC96812
Intermediate Similarity	0.8261	NPC107704
Intermediate Similarity	0.8261	NPC39462
Intermediate Similarity	0.8261	NPC43300
Intermediate Similarity	0.8261	NPC176171
Intermediate Similarity	0.8243	NPC474463
Intermediate Similarity	0.8235	NPC473902
Intermediate Similarity	0.8228	NPC29447
Intermediate Similarity	0.8228	NPC469948
Intermediate Similarity	0.8209	NPC60565
Intermediate Similarity	0.8205	NPC41539
Intermediate Similarity	0.8194	NPC225467
Intermediate Similarity	0.8182	NPC477372
Intermediate Similarity	0.8182	NPC147066
Intermediate Similarity	0.8158	NPC215843
Intermediate Similarity	0.8154	NPC49575
Intermediate Similarity	0.8154	NPC55004
Intermediate Similarity	0.8154	NPC267626
Intermediate Similarity	0.8143	NPC220210
Intermediate Similarity	0.8143	NPC20181
Intermediate Similarity	0.8133	NPC472300
Intermediate Similarity	0.8133	NPC470557
Intermediate Similarity	0.8125	NPC474733
Intermediate Similarity	0.8125	NPC474778
Intermediate Similarity	0.8125	NPC145879
Intermediate Similarity	0.8125	NPC474732
Intermediate Similarity	0.8125	NPC31564
Intermediate Similarity	0.8101	NPC87552
Intermediate Similarity	0.8101	NPC161423
Intermediate Similarity	0.8101	NPC473246
Intermediate Similarity	0.8101	NPC227064
Intermediate Similarity	0.8101	NPC329043
Intermediate Similarity	0.8101	NPC181743
Intermediate Similarity	0.8101	NPC58841
Intermediate Similarity	0.8101	NPC321187
Intermediate Similarity	0.8101	NPC178025
Intermediate Similarity	0.8101	NPC16287
Intermediate Similarity	0.8088	NPC288253
Intermediate Similarity	0.8088	NPC32285
Intermediate Similarity	0.8082	NPC56747
Intermediate Similarity	0.8082	NPC474488
Intermediate Similarity	0.8082	NPC180015
Intermediate Similarity	0.8082	NPC130016
Intermediate Similarity	0.8082	NPC109576
Intermediate Similarity	0.8077	NPC327969
Intermediate Similarity	0.8077	NPC321289
Intermediate Similarity	0.8077	NPC100297
Intermediate Similarity	0.8056	NPC246722
Intermediate Similarity	0.8056	NPC151045
Intermediate Similarity	0.803	NPC30215
Intermediate Similarity	0.8026	NPC115515
Intermediate Similarity	0.8026	NPC228911
Intermediate Similarity	0.8025	NPC475740
Intermediate Similarity	0.8025	NPC58063
Intermediate Similarity	0.8025	NPC93778
Intermediate Similarity	0.8025	NPC136948
Intermediate Similarity	0.8	NPC60350
Intermediate Similarity	0.8	NPC323765
Intermediate Similarity	0.8	NPC472940
Intermediate Similarity	0.8	NPC1254
Intermediate Similarity	0.8	NPC472931
Intermediate Similarity	0.8	NPC11711
Intermediate Similarity	0.8	NPC8571
Intermediate Similarity	0.7975	NPC168188
Intermediate Similarity	0.7975	NPC470046
Intermediate Similarity	0.7975	NPC470015
Intermediate Similarity	0.7975	NPC470047
Intermediate Similarity	0.7973	NPC128346
Intermediate Similarity	0.7973	NPC211641
Intermediate Similarity	0.7973	NPC159497
Intermediate Similarity	0.7973	NPC219232
Intermediate Similarity	0.7971	NPC6697
Intermediate Similarity	0.7949	NPC201912
Intermediate Similarity	0.7949	NPC4166
Intermediate Similarity	0.7949	NPC38350
Intermediate Similarity	0.7945	NPC133253
Intermediate Similarity	0.7945	NPC474562
Intermediate Similarity	0.7945	NPC304983
Intermediate Similarity	0.7941	NPC475795
Intermediate Similarity	0.7927	NPC328539
Intermediate Similarity	0.7922	NPC477371
Intermediate Similarity	0.7922	NPC190211
Intermediate Similarity	0.7922	NPC472490
Intermediate Similarity	0.7901	NPC118648
Intermediate Similarity	0.7901	NPC195640
Intermediate Similarity	0.7901	NPC222613
Intermediate Similarity	0.7901	NPC475022
Intermediate Similarity	0.7901	NPC327115
Intermediate Similarity	0.7895	NPC165711
Intermediate Similarity	0.7887	NPC4370
Intermediate Similarity	0.7887	NPC290350
Intermediate Similarity	0.7879	NPC230823
Intermediate Similarity	0.7879	NPC115385
Intermediate Similarity	0.7875	NPC82902
Intermediate Similarity	0.7875	NPC59453
Intermediate Similarity	0.7875	NPC221758
Intermediate Similarity	0.7875	NPC320801
Intermediate Similarity	0.7867	NPC469803
Intermediate Similarity	0.7867	NPC65650
Intermediate Similarity	0.7867	NPC476346
Intermediate Similarity	0.7848	NPC469799
Intermediate Similarity	0.7848	NPC260956
Intermediate Similarity	0.7848	NPC151519
Intermediate Similarity	0.7848	NPC328351
Intermediate Similarity	0.7848	NPC311092
Intermediate Similarity	0.7848	NPC469805

Drug Structure

NPD4747 OpenBabel08211705272D 23 26 0 0 1 0 0 0 0 0999 V2000 -2.7893 3.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 2.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3579 1.9367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5182 0.4839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8395 0.4843 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 -2.5184 1.4524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3211 3.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -1.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 20 1 0 0 0 0 15 23 2 0 0 0 0 16 5 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 6 0 0 0 18 21 1 6 0 0 0 19 20 1 6 0 0 0 20 2 1 6 0 0 0 21 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB005011; DAP000549
DrugBank	DB00396
ChEMBL	CHEMBL103
IUPHAR/BPS	2377
PharmaGKB	PA451123
KEGG Drug	D00066
PubChem CID	5994
ChEBI	17026
CAS Number	57-83-0

Drug Properties

Molecular Weight	314.22
ALogP	0.9172
MLogP	3.55
XLogP	4.826
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	34.14
RO5 Violation	0