NPASS drugs

Drug Information

Drug ID:	NPD4722
Drug Name:	Norelgestromin
Molecular Formula:	C21H29NO2
Canonical SMILES:	O/N=C/1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)CC
Standard InCHI:	InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	ISHXLNHNDMZNMC-VTKCIJPMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4722

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	65
0.1-0.2	715
0.2-0.3	7680
0.3-0.4	12426
0.4-0.5	5620
0.5-0.6	3604
0.6-0.7	756
0.7-0.8	24
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.75	NPC475728
Intermediate Similarity	0.7374	NPC240650
Intermediate Similarity	0.7303	NPC477522
Intermediate Similarity	0.7303	NPC477514
Intermediate Similarity	0.7273	NPC96319
Intermediate Similarity	0.7253	NPC150506
Intermediate Similarity	0.7245	NPC280710
Intermediate Similarity	0.7245	NPC243985
Intermediate Similarity	0.7222	NPC1319
Intermediate Similarity	0.7191	NPC318495

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Drug Structure

NPD4722 OpenBabel08211705272D 26 29 0 0 1 0 0 0 0 0999 V2000 1.7360 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 -1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 2.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 2.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 2.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 1.9509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5353 1.4630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6902 1.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8451 1.4631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8451 0.4879 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 5.9142 3.4141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 4.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 4.2582 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 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	327.22
ALogP	0.6572
MLogP	3.44
XLogP	4.056
HDA	1
HBD	2
Rotatable Bonds	4
TPSA	52.82
RO5 Violation	0