NPASS drugs

Drug Information

Drug ID:	NPD3787
Drug Name:	Sch-49210
Molecular Formula:	C20H16O7
Canonical SMILES:	O[C@@H]1CC[C@@H]([C@]23[C@]1(O2)C1(Oc2cccc4c2c(O1)ccc4)[C@@H]1O[C@@H]1C3=O)O
Standard InCHI:	InChI=1S/C20H16O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-6,12-13,15,17,21-22H,7-8H2/t12-,13+,15+,17+,18-,19-/m0/s1
Standard InCHIKey:	JBMAWELOWLUVHE-APMPMNJCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3787

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	336
0.1-0.2	1237
0.2-0.3	2523
0.3-0.4	5767
0.4-0.5	6742
0.5-0.6	3949
0.6-0.7	4924
0.7-0.8	5135
0.8-0.85	258
0.85-0.9	12
0.9-0.95	2
0.95-1	5

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	0.9935	NPC120677
High Similarity	0.9935	NPC74371
High Similarity	0.9871	NPC75944
High Similarity	0.9805	NPC472153
High Similarity	0.9557	NPC175082
High Similarity	0.9434	NPC472150
High Similarity	0.9423	NPC472156
High Similarity	0.8963	NPC472152
High Similarity	0.8963	NPC137460
High Similarity	0.8954	NPC173630

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Drug Structure

NPD3787 OpenBabel08211704332D 29 35 0 0 1 0 0 0 0 0999 V2000 0.8242 -3.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -2.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 0.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8195 -0.4877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8286 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -0.5174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4762 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.9758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6650 0.9174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8366 0.4589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8195 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 1.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -1.4266 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 -0.8538 1.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -0.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 6 0 0 0 12 21 1 0 0 0 0 13 19 1 6 0 0 0 13 22 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 6 0 0 0 18 19 1 6 0 0 0 18 27 1 0 0 0 0 19 20 1 6 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014483
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.09
ALogP	-3.2349
MLogP	2.89
XLogP	0.752
HDA	5
HBD	2
Rotatable Bonds	2
TPSA	101.05
RO5 Violation	0