NPASS drugs

Drug Information

Drug ID:	NPD5692
Drug Name:	Nomegestrol Acetate
Molecular Formula:	C23H30O4
Canonical SMILES:	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)CC[C@H]12)C)C(=O)C
Standard InCHI:	InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1
Standard InCHIKey:	IIVBFTNIGYRNQY-YQLZSBIMSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5692

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	157
0.1-0.2	880
0.2-0.3	3558
0.3-0.4	10148
0.4-0.5	6809
0.5-0.6	5094
0.6-0.7	3301
0.7-0.8	905
0.8-0.85	36
0.85-0.9	1
0.9-0.95	1
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	0.9419	NPC305039
High Similarity	0.8523	NPC323765
Intermediate Similarity	0.8495	NPC171395
Intermediate Similarity	0.8427	NPC195640
Intermediate Similarity	0.8409	NPC144258
Intermediate Similarity	0.8391	NPC321289
Intermediate Similarity	0.8391	NPC327969
Intermediate Similarity	0.837	NPC204341
Intermediate Similarity	0.8295	NPC83569
Intermediate Similarity	0.8295	NPC69279

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Drug Structure

NPD5692 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 2.5300 -4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -3.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -2.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -1.9450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5292 -1.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3725 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -1.9455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8433 -1.4591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8431 -0.4864 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 -0.7230 1.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -0.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -3.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 15 27 1 0 0 0 0 16 26 2 0 0 0 0 17 6 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 7 1 6 0 0 0 18 20 1 0 0 0 0 20 11 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 1 0 0 0 23 14 1 6 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001526
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	91668
ChEBI
CAS Number

Drug Properties

Molecular Weight	370.21
ALogP	1.1787
MLogP	3.55
XLogP	3.637
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	60.44
RO5 Violation	0