NPASS drugs

Drug Information

Drug ID:	NPD9614
Drug Name:	Metaraminol Bitartrate
Molecular Formula:	C9H13NO2.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.C[C@@H]([C@@H](c1cccc(c1)O)O)N
Standard InCHI:	InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;/m0./s1
Standard InCHIKey:	VENXSELNXQXCNT-YDYUUSCQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9614

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	89
0.1-0.2	651
0.2-0.3	3315
0.3-0.4	9658
0.4-0.5	6194
0.5-0.6	8347
0.6-0.7	2269
0.7-0.8	335
0.8-0.85	18
0.85-0.9	13
0.9-0.95	1
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	0.9196	NPC137096
High Similarity	0.8962	NPC68055
High Similarity	0.8818	NPC145638
High Similarity	0.8818	NPC290566
High Similarity	0.8793	NPC115627
High Similarity	0.8793	NPC118522
High Similarity	0.8793	NPC169207
High Similarity	0.8585	NPC303611
High Similarity	0.8585	NPC164514
High Similarity	0.8585	NPC108606

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Drug Structure

NPD9614 OpenBabel08211713452D 30 29 0 0 1 0 0 0 0 0999 V2000 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 1 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 6 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 20 29 1 0 0 0 0 22 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	167.09
ALogP	-1.72
MLogP	2.12
XLogP	0.534
HDA	2
HBD	3
Rotatable Bonds	6
TPSA	66.48
RO5 Violation	0