NPASS drugs

Drug Information

Drug ID:	NPD5279
Drug Name:	Trimegestone
Molecular Formula:	C22H30O3
Canonical SMILES:	O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)C(=O)[C@@H](O)C)C
Standard InCHI:	InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1
Standard InCHIKey:	JUNDJWOLDSCTFK-MTZCLOFQSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5279

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	113
0.1-0.2	625
0.2-0.3	3003
0.3-0.4	8909
0.4-0.5	8091
0.5-0.6	5038
0.6-0.7	3445
0.7-0.8	1419
0.8-0.85	173
0.85-0.9	67
0.9-0.95	7
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	0.9398	NPC136548
High Similarity	0.9294	NPC129913
High Similarity	0.9268	NPC473246
High Similarity	0.9268	NPC237712
High Similarity	0.9048	NPC327115
High Similarity	0.9036	NPC85774
High Similarity	0.9036	NPC214043
High Similarity	0.8966	NPC19114
High Similarity	0.8864	NPC250575
High Similarity	0.8837	NPC471722

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Drug Structure

NPD5279 OpenBabel08211706322D 26 29 0 0 1 0 0 0 0 0999 V2000 0.2840 1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -3.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -2.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 1.4354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3688 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 -2.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -1.9433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8424 -1.4575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8412 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -0.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3616 2.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 -3.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 0.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 3.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 1 1 1 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 15 24 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 6 1 1 0 0 0 18 19 1 0 0 0 0 19 21 1 6 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 1 0 0 0 22 3 1 1 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001371
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	68926
ChEBI
CAS Number

Drug Properties

Molecular Weight	342.22
ALogP	0.4822
MLogP	3.55
XLogP	3.218
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	54.37
RO5 Violation	0