NPASS drugs

Drug Information

Drug ID:	NPD9622
Drug Name:	Alpha-methylnoradrenaline; Levonordefrin
Molecular Formula:	C9H13NO3
Canonical SMILES:	C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)N
Standard InCHI:	InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1
Standard InCHIKey:	GEFQWZLICWMTKF-CDUCUWFYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9622

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	103
0.1-0.2	803
0.2-0.3	3454
0.3-0.4	9748
0.4-0.5	4696
0.5-0.6	8145
0.6-0.7	3521
0.7-0.8	389
0.8-0.85	20
0.85-0.9	6
0.9-0.95	2
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	0.9655	NPC118522
High Similarity	0.9655	NPC115627
High Similarity	0.9655	NPC169207
High Similarity	0.9262	NPC323775
High Similarity	0.9262	NPC236347
High Similarity	0.8968	NPC326599
High Similarity	0.8968	NPC329595
High Similarity	0.8966	NPC146422
High Similarity	0.8707	NPC290566
High Similarity	0.8707	NPC145638

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB06707
ChEMBL	CHEMBL677
IUPHAR/BPS	508
PharmaGKB	PA165958380
KEGG Drug	D02388
PubChem CID
ChEBI	10304
CAS Number	829-74-3

Drug Properties

Molecular Weight	183.09
ALogP	-2.1803
MLogP	2.01
XLogP	-5.55E-17
HDA	2
HBD	4
Rotatable Bonds	7
TPSA	86.71
RO5 Violation	0