NPASS drugs

Drug Information

Drug ID:	NPD6001
Drug Name:	Drospirenone
Molecular Formula:	C24H30O3
Canonical SMILES:	O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C
Standard InCHI:	InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
Standard InCHIKey:	METQSPRSQINEEU-HXCATZOESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6001

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	161
0.1-0.2	1049
0.2-0.3	4183
0.3-0.4	10663
0.4-0.5	5781
0.5-0.6	4700
0.6-0.7	3553
0.7-0.8	782
0.8-0.85	17
0.85-0.9	1
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
High Similarity	0.8571	NPC28227
Intermediate Similarity	0.8478	NPC305039
Intermediate Similarity	0.8444	NPC323765
Intermediate Similarity	0.8444	NPC470223
Intermediate Similarity	0.8352	NPC195640
Intermediate Similarity	0.8316	NPC472223
Intermediate Similarity	0.8316	NPC472224
Intermediate Similarity	0.8315	NPC476458
Intermediate Similarity	0.8315	NPC258153
Intermediate Similarity	0.82	NPC36321

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Drug Structure

NPD6001 OpenBabel08211708292D 27 33 0 0 1 0 0 0 0 0999 V2000 -2.8819 -1.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7480 0.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8080 1.7226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8819 -0.7556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6140 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.8271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0159 0.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7480 -1.2556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1499 0.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3460 -2.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 11 18 1 0 0 0 0 12 25 2 0 0 0 0 13 10 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 10 1 6 0 0 0 14 20 1 0 0 0 0 15 11 1 6 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 6 0 0 0 17 22 1 0 0 0 0 18 24 1 6 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001206
DrugBank	DB01395
ChEMBL	CHEMBL1509
IUPHAR/BPS	2874
PharmaGKB	PA164749409
KEGG Drug	D03917
PubChem CID	68873
ChEBI	50838
CAS Number	67392-87-4

Drug Properties

Molecular Weight	366.22
ALogP	-0.2516
MLogP	3.77
XLogP	4.346
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	43.37
RO5 Violation	0