NPASS drugs

Drug Information

Drug ID:	NPD6788
Drug Name:
Molecular Formula:	C27H30F2N2O3
Canonical SMILES:	COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3
Standard InCHIKey:	JQSAYKKFZOSZGJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6788

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	270
0.1-0.2	1323
0.2-0.3	6500
0.3-0.4	6637
0.4-0.5	4136
0.5-0.6	7758
0.6-0.7	3592
0.7-0.8	510
0.8-0.85	147
0.85-0.9	17
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	0.8712	NPC115284
High Similarity	0.8712	NPC198498
High Similarity	0.8712	NPC317439
High Similarity	0.8712	NPC76682
High Similarity	0.8712	NPC227060
High Similarity	0.8712	NPC317145
High Similarity	0.8712	NPC63646
High Similarity	0.8712	NPC10908
High Similarity	0.8712	NPC276890
High Similarity	0.8659	NPC12424

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Drug Structure

NPD6788 OpenBabel08211710072D 34 37 0 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 19 2 0 0 0 0 5 10 2 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 20 2 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 32 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007741
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3949
ChEBI
CAS Number

Drug Properties

Molecular Weight	468.22
ALogP	0.838
MLogP	3.66
XLogP	5.154
HDA	2
HBD	0
Rotatable Bonds	13
TPSA	34.17
RO5 Violation	1