NPASS drugs

Drug Information

Drug ID:	NPD2898
Drug Name:
Molecular Formula:	C18H19NO3
Canonical SMILES:	COc1cc2CCN([C@H]3c2c(c1O)C1(C=CC(=O)C=C1)C3)C
Standard InCHI:	InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m1/s1
Standard InCHIKey:	PNJUPRNTSWJWAX-CYBMUJFWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2898

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	205
0.1-0.2	1095
0.2-0.3	2942
0.3-0.4	8660
0.4-0.5	4048
0.5-0.6	9341
0.6-0.7	3965
0.7-0.8	499
0.8-0.85	91
0.85-0.9	38
0.9-0.95	3
0.95-1	3

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	1.0	NPC470324
High Similarity	0.9548	NPC118804
High Similarity	0.9506	NPC21885
High Similarity	0.9187	NPC2770
High Similarity	0.9187	NPC39103
High Similarity	0.9024	NPC476331
High Similarity	0.8834	NPC3375
High Similarity	0.8834	NPC255607
High Similarity	0.8696	NPC147091
High Similarity	0.8671	NPC477565

Showing 1 to 10 of 200 entries

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Drug Structure

NPD2898 OpenBabel08211702562D 23 26 0 0 1 0 0 0 0 0999 V2000 2.4168 2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -2.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 -1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 0.9300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6109 -1.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4167 1.3950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 -1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -2.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 6 2 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 20 2 0 0 0 0 13 10 1 1 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001606
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	442245
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.14
ALogP	-0.0288
MLogP	3
XLogP	1.143
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	49.77
RO5 Violation	0