NPASS drugs

Drug Information

Drug ID:	NPD5169
Drug Name:
Molecular Formula:	C22H28ClFO4
Canonical SMILES:	ClCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)C1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21?,22-/m0/s1
Standard InCHIKey:	FCSHDIVRCWTZOX-BZMSYRLXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5169

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	159
0.1-0.2	953
0.2-0.3	3785
0.3-0.4	9141
0.4-0.5	7856
0.5-0.6	4884
0.6-0.7	3427
0.7-0.8	668
0.8-0.85	13
0.85-0.9	4
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	0.8922	NPC144956
High Similarity	0.8725	NPC18509
High Similarity	0.8611	NPC2766
High Similarity	0.8532	NPC235077
Intermediate Similarity	0.8426	NPC44063
Intermediate Similarity	0.8416	NPC168027
Intermediate Similarity	0.8416	NPC185936
Intermediate Similarity	0.8148	NPC311612
Intermediate Similarity	0.8119	NPC328539
Intermediate Similarity	0.8108	NPC214644

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Drug Structure

NPD5169 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 -1.7160 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -3.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 -2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -3.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -0.4871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3738 -2.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -1.9462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8437 -1.4596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5299 -0.4861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 -1.9457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8434 -0.4866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5301 -1.4592 0.0000 C 0 0 3 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 1.6477 0.6229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -0.9580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 -3.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 1.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -0.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 22 1 6 0 0 0 13 19 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 1 0 0 0 16 20 1 6 0 0 0 17 21 1 6 0 0 0 17 26 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 1 0 0 0 20 22 1 1 0 0 0 21 24 1 0 0 0 0 22 18 1 6 0 0 0 22 28 1 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001183
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9844480
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.17
ALogP	0.2606
MLogP	3.22
XLogP	1.983
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	74.6
RO5 Violation	0