NPASS drugs

Drug Information

Drug ID:	NPD4687
Drug Name:	Dydrogesterone
Molecular Formula:	C21H28O2
Canonical SMILES:	O=C1CC[C@@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Standard InCHI:	InChI=1S/C21H28O2/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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
Standard InCHIKey:	JGMOKGBVKVMRFX-HQZYFCCVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4687

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	1112
0.2-0.3	5052
0.3-0.4	11944
0.4-0.5	6344
0.5-0.6	4129
0.6-0.7	1688
0.7-0.8	410
0.8-0.85	57
0.85-0.9	24
0.9-0.95	20
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	0.9286	NPC470044
High Similarity	0.9286	NPC470045
High Similarity	0.9275	NPC307176
High Similarity	0.9143	NPC54123
High Similarity	0.9143	NPC115023
High Similarity	0.9143	NPC470078
High Similarity	0.9143	NPC181204
High Similarity	0.913	NPC139397
High Similarity	0.9054	NPC170793
High Similarity	0.9028	NPC473171
High Similarity	0.9014	NPC303613
High Similarity	0.9014	NPC474228
High Similarity	0.9014	NPC251705
High Similarity	0.9	NPC159577
High Similarity	0.9	NPC35734
High Similarity	0.9	NPC282593
High Similarity	0.9	NPC265782
High Similarity	0.9	NPC251929
High Similarity	0.9	NPC2634
High Similarity	0.9	NPC260040
High Similarity	0.8986	NPC188292
High Similarity	0.8986	NPC310992
High Similarity	0.8986	NPC260474
High Similarity	0.8904	NPC69408
High Similarity	0.8889	NPC309852
High Similarity	0.8889	NPC474797
High Similarity	0.8889	NPC474796
High Similarity	0.8889	NPC329866
High Similarity	0.8873	NPC5701
High Similarity	0.8873	NPC234707
High Similarity	0.8873	NPC305501
High Similarity	0.8857	NPC182815
High Similarity	0.8767	NPC293803
High Similarity	0.8714	NPC87141
High Similarity	0.8714	NPC20610
High Similarity	0.8696	NPC323005
High Similarity	0.8649	NPC469796
High Similarity	0.8649	NPC469793
High Similarity	0.863	NPC255021
High Similarity	0.8611	NPC223187
High Similarity	0.8592	NPC256846
High Similarity	0.8553	NPC90965
High Similarity	0.8551	NPC251118
High Similarity	0.8514	NPC255650
Intermediate Similarity	0.8481	NPC87552
Intermediate Similarity	0.8472	NPC40574
Intermediate Similarity	0.8442	NPC474509
Intermediate Similarity	0.8429	NPC92327
Intermediate Similarity	0.8421	NPC469996
Intermediate Similarity	0.8406	NPC469662
Intermediate Similarity	0.8406	NPC212210
Intermediate Similarity	0.8395	NPC136548
Intermediate Similarity	0.8382	NPC213152
Intermediate Similarity	0.8333	NPC4166
Intermediate Similarity	0.831	NPC176107
Intermediate Similarity	0.8261	NPC197238
Intermediate Similarity	0.8261	NPC165695
Intermediate Similarity	0.8261	NPC288253
Intermediate Similarity	0.8261	NPC202118
Intermediate Similarity	0.8235	NPC127582
Intermediate Similarity	0.8228	NPC3511
Intermediate Similarity	0.8228	NPC311092
Intermediate Similarity	0.8228	NPC142253
Intermediate Similarity	0.8219	NPC214770
Intermediate Similarity	0.8219	NPC477856
Intermediate Similarity	0.8182	NPC189485
Intermediate Similarity	0.8182	NPC470052
Intermediate Similarity	0.8182	NPC82635
Intermediate Similarity	0.8169	NPC176171
Intermediate Similarity	0.8158	NPC1254
Intermediate Similarity	0.8143	NPC285371
Intermediate Similarity	0.8143	NPC4638
Intermediate Similarity	0.8143	NPC475124
Intermediate Similarity	0.8125	NPC83569
Intermediate Similarity	0.8125	NPC69279
Intermediate Similarity	0.8125	NPC41539
Intermediate Similarity	0.8108	NPC190035
Intermediate Similarity	0.8095	NPC129913
Intermediate Similarity	0.8088	NPC472304
Intermediate Similarity	0.8088	NPC259261
Intermediate Similarity	0.8088	NPC276764
Intermediate Similarity	0.8077	NPC27817
Intermediate Similarity	0.8056	NPC475523
Intermediate Similarity	0.8056	NPC193770
Intermediate Similarity	0.8052	NPC91665
Intermediate Similarity	0.8049	NPC475022
Intermediate Similarity	0.8049	NPC222613
Intermediate Similarity	0.8049	NPC118648
Intermediate Similarity	0.8025	NPC473246
Intermediate Similarity	0.8	NPC193347
Intermediate Similarity	0.8	NPC469805
Intermediate Similarity	0.8	NPC469799
Intermediate Similarity	0.8	NPC321289
Intermediate Similarity	0.8	NPC472239
Intermediate Similarity	0.8	NPC472306
Intermediate Similarity	0.8	NPC19114
Intermediate Similarity	0.8	NPC469806
Intermediate Similarity	0.8	NPC320514
Intermediate Similarity	0.8	NPC327969
Intermediate Similarity	0.8	NPC469804
Intermediate Similarity	0.8	NPC204341
Intermediate Similarity	0.7975	NPC469798
Intermediate Similarity	0.7975	NPC469797
Intermediate Similarity	0.7971	NPC25853
Intermediate Similarity	0.7952	NPC476293
Intermediate Similarity	0.7945	NPC155198
Intermediate Similarity	0.7941	NPC266295
Intermediate Similarity	0.7941	NPC27610
Intermediate Similarity	0.7941	NPC94991
Intermediate Similarity	0.7941	NPC56905
Intermediate Similarity	0.7927	NPC11711
Intermediate Similarity	0.7927	NPC470048
Intermediate Similarity	0.7927	NPC472940
Intermediate Similarity	0.7927	NPC8571
Intermediate Similarity	0.7927	NPC29447
Intermediate Similarity	0.7927	NPC472931
Intermediate Similarity	0.7922	NPC474463
Intermediate Similarity	0.7901	NPC168188
Intermediate Similarity	0.7901	NPC279639
Intermediate Similarity	0.7901	NPC474976
Intermediate Similarity	0.7901	NPC3856
Intermediate Similarity	0.7901	NPC470015
Intermediate Similarity	0.7901	NPC474790
Intermediate Similarity	0.7887	NPC473902
Intermediate Similarity	0.7875	NPC201912
Intermediate Similarity	0.7875	NPC477372
Intermediate Similarity	0.7875	NPC38350
Intermediate Similarity	0.7875	NPC225515
Intermediate Similarity	0.7867	NPC225467
Intermediate Similarity	0.7857	NPC60565
Intermediate Similarity	0.7848	NPC472490
Intermediate Similarity	0.7838	NPC477857
Intermediate Similarity	0.7838	NPC286814
Intermediate Similarity	0.7821	NPC470557
Intermediate Similarity	0.7816	NPC56525
Intermediate Similarity	0.7805	NPC237712
Intermediate Similarity	0.7805	NPC144258
Intermediate Similarity	0.7805	NPC214043
Intermediate Similarity	0.7805	NPC85774
Intermediate Similarity	0.7805	NPC320801
Intermediate Similarity	0.7794	NPC55004
Intermediate Similarity	0.7794	NPC49575
Intermediate Similarity	0.7794	NPC115385
Intermediate Similarity	0.7794	NPC267626
Intermediate Similarity	0.7792	NPC476346
Intermediate Similarity	0.7778	NPC472867
Intermediate Similarity	0.7778	NPC268122
Intermediate Similarity	0.7778	NPC100297
Intermediate Similarity	0.7778	NPC260956
Intermediate Similarity	0.7763	NPC56747
Intermediate Similarity	0.7763	NPC109576
Intermediate Similarity	0.7763	NPC130016
Intermediate Similarity	0.7763	NPC180015
Intermediate Similarity	0.775	NPC287063
Intermediate Similarity	0.775	NPC472478
Intermediate Similarity	0.7746	NPC32285
Intermediate Similarity	0.7738	NPC58063
Intermediate Similarity	0.7738	NPC75315
Intermediate Similarity	0.7738	NPC93778
Intermediate Similarity	0.7738	NPC163016
Intermediate Similarity	0.7733	NPC246722
Intermediate Similarity	0.7733	NPC151045
Intermediate Similarity	0.7727	NPC171395
Intermediate Similarity	0.7722	NPC228911
Intermediate Similarity	0.7711	NPC469948
Intermediate Similarity	0.7711	NPC123319
Intermediate Similarity	0.7711	NPC311702
Intermediate Similarity	0.7711	NPC94531
Intermediate Similarity	0.7703	NPC296697
Intermediate Similarity	0.7703	NPC142754
Intermediate Similarity	0.7703	NPC39157
Intermediate Similarity	0.7703	NPC82477
Intermediate Similarity	0.7701	NPC250575
Intermediate Similarity	0.7701	NPC134826
Intermediate Similarity	0.7692	NPC110725
Intermediate Similarity	0.7683	NPC118423
Intermediate Similarity	0.7681	NPC311852
Intermediate Similarity	0.7681	NPC469769
Intermediate Similarity	0.7681	NPC30215
Intermediate Similarity	0.7671	NPC168824
Intermediate Similarity	0.7671	NPC189917
Intermediate Similarity	0.7671	NPC39462
Intermediate Similarity	0.7671	NPC43300
Intermediate Similarity	0.7671	NPC107704
Intermediate Similarity	0.7671	NPC96812
Intermediate Similarity	0.7662	NPC128346
Intermediate Similarity	0.7662	NPC219232
Intermediate Similarity	0.7654	NPC475833
Intermediate Similarity	0.7654	NPC470034
Intermediate Similarity	0.7654	NPC121984
Intermediate Similarity	0.7654	NPC147066
Intermediate Similarity	0.7654	NPC475863
Intermediate Similarity	0.7647	NPC320665
Intermediate Similarity	0.7647	NPC471722
Intermediate Similarity	0.7639	NPC6697
Intermediate Similarity	0.7632	NPC304983
Intermediate Similarity	0.7632	NPC474562
Intermediate Similarity	0.7625	NPC190211
Intermediate Similarity	0.7625	NPC215843
Intermediate Similarity	0.7625	NPC477371

Drug Structure

NPD4687 OpenBabel08211705262D 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 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 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 2 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 1 0 0 0 20 2 1 1 0 0 0 21 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DAP001205
DrugBank	DB00378
ChEMBL	CHEMBL1200853
IUPHAR/BPS	2878
PharmaGKB	PA164745443
KEGG Drug	D01217
PubChem CID	9051
ChEBI	31527
CAS Number	152-62-5

Drug Properties

Molecular Weight	312.21
ALogP	1.3388
MLogP	3.55
XLogP	4.708
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	34.14
RO5 Violation	0