NPASS drugs

Drug Information

Drug ID:	NPD4138
Drug Name:	Norethindrone
Molecular Formula:	C20H26O2
Canonical SMILES:	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
Standard InCHI:	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
Standard InCHIKey:	VIKNJXKGJWUCNN-XGXHKTLJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4138

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

NPD4138 OpenBabel08211704332D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.7209 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 -3.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -1.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -2.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 -3.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 -2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 -1.9394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5218 -1.4544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6815 -1.9398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8409 -1.4548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8406 -0.4850 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 5.9108 -3.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 0 0 0 2 19 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 21 2 0 0 0 0 15 7 1 1 0 0 0 15 16 1 0 0 0 0 16 8 1 6 0 0 0 16 17 1 0 0 0 0 17 6 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 1 0 0 0 20 3 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001212
DrugBank	DB00717
ChEMBL	CHEMBL1162
IUPHAR/BPS	2880
PharmaGKB	PA450651
KEGG Drug	D00182
PubChem CID	6230
ChEBI	7627
CAS Number	68-22-4

Drug Properties

Molecular Weight	298.19
ALogP	0.9504
MLogP	3.44
XLogP	3.244
HDA	2
HBD	1
Rotatable Bonds	2
TPSA	37.3
RO5 Violation	0