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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4687

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	91136
0.1-0.2	112374
0.2-0.3	7774
0.3-0.4	331
0.4-0.5	98
0.5-0.6	13
0.6-0.7	9
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.75	NPC248176
Intermediate Similarity	0.75	NPC502700
Intermediate Similarity	0.75	NPC592653
Intermediate Similarity	0.72	NPC266021
Intermediate Similarity	0.7059	NPC121270
Remote Similarity	0.6923	NPC219379
Remote Similarity	0.6792	NPC34664
Remote Similarity	0.6667	NPC86139
Remote Similarity	0.6545	NPC65977
Remote Similarity	0.6538	NPC216738
Remote Similarity	0.6429	NPC571675
Remote Similarity	0.6316	NPC218615
Remote Similarity	0.6316	NPC507683
Remote Similarity	0.6207	NPC523907
Remote Similarity	0.5893	NPC129913
Remote Similarity	0.5882	NPC218423
Remote Similarity	0.5882	NPC599817
Remote Similarity	0.5882	NPC133072
Remote Similarity	0.5882	NPC321874
Remote Similarity	0.5882	NPC509815
Remote Similarity	0.5882	NPC532471
Remote Similarity	0.5882	NPC601662
Remote Similarity	0.5536	NPC136548
Remote Similarity	0.5439	NPC573704
Remote Similarity	0.5424	NPC135731
Remote Similarity	0.5424	NPC548726
Remote Similarity	0.5254	NPC19114

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