NPASS drugs

Drug Information

Drug ID:	NPD4689
Drug Name:	Levonorgestrel
Molecular Formula:	C21H28O2
Canonical SMILES:	C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
Standard InCHI:	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	WWYNJERNGUHSAO-XUDSTZEESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4689

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	120
0.1-0.2	906
0.2-0.3	4002
0.3-0.4	11289
0.4-0.5	5891
0.5-0.6	4760
0.6-0.7	2863
0.7-0.8	960
0.8-0.85	77
0.85-0.9	19
0.9-0.95	2
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.95	NPC193347
High Similarity	0.9268	NPC144258
High Similarity	0.9136	NPC150506
High Similarity	0.8837	NPC320665
High Similarity	0.881	NPC321187
High Similarity	0.881	NPC329043
High Similarity	0.881	NPC161423
High Similarity	0.881	NPC58841
High Similarity	0.881	NPC227064
High Similarity	0.8736	NPC326627

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Drug Structure

NPD4689 OpenBabel08211705262D 24 27 0 0 1 0 0 0 0 0999 V2000 1.7309 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 3.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 3.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 2.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 2.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 1.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5279 1.4588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6853 1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8426 1.4588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8426 0.4865 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 5.9227 3.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 -0.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 3 0 0 0 0 3 20 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 22 2 0 0 0 0 16 8 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 7 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 6 0 0 0 21 4 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001207; DAP001208
DrugBank	DB00367
ChEMBL	CHEMBL1389
IUPHAR/BPS	2881
PharmaGKB	PA450218
KEGG Drug	D00950
PubChem CID	13109
ChEBI	6443
CAS Number	797-63-7

Drug Properties

Molecular Weight	312.21
ALogP	0.6153
MLogP	3.55
XLogP	3.813
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0