NPASS drugs

Drug Information

Drug ID:	NPD9613
Drug Name:	Phenylephrine Bitartrate
Molecular Formula:	C9H13NO2.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.CNC[C@@H](c1cccc(c1)O)O
Standard InCHI:	InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1
Standard InCHIKey:	NHKOTKKHHYKARN-FVGYRXGTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9613

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	88
0.1-0.2	694
0.2-0.3	3514
0.3-0.4	9384
0.4-0.5	6985
0.5-0.6	8050
0.6-0.7	1902
0.7-0.8	242
0.8-0.85	17
0.85-0.9	8
0.9-0.95	5
0.95-1	1

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	NPC137096
High Similarity	0.916	NPC236347
High Similarity	0.916	NPC323775
High Similarity	0.9115	NPC10286
High Similarity	0.9115	NPC213
High Similarity	0.9	NPC322366
High Similarity	0.8718	NPC85276
High Similarity	0.8716	NPC68055
High Similarity	0.8624	NPC327226
High Similarity	0.8584	NPC145638

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Drug Structure

NPD9613 OpenBabel08211713452D 29 28 0 0 1 0 0 0 0 0999 V2000 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 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 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 6 1 6 0 0 0 9 12 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 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 26 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 22 29 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	-1.2775
MLogP	2.12
XLogP	0.464
HDA	2
HBD	3
Rotatable Bonds	6
TPSA	52.49
RO5 Violation	0