NPASS drugs

Drug Information

Drug ID:	NPD9381
Drug Name:	Noradrenaline
Molecular Formula:	C8H11NO3.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.NC[C@@H](c1ccc(c(c1)O)O)O
Standard InCHI:	InChI=1S/C8H11NO3.C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-;/m0./s1
Standard InCHIKey:	WNPNNLQNNJQYFA-QRPNPIFTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9381

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	108
0.1-0.2	867
0.2-0.3	3507
0.3-0.4	9842
0.4-0.5	4466
0.5-0.6	7973
0.6-0.7	3608
0.7-0.8	483
0.8-0.85	18
0.85-0.9	8
0.9-0.95	7
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	NPC115627
High Similarity	1.0	NPC169207
High Similarity	1.0	NPC118522
High Similarity	0.9412	NPC236347
High Similarity	0.9412	NPC323775
High Similarity	0.9286	NPC146422
High Similarity	0.9106	NPC326599
High Similarity	0.9106	NPC329595
High Similarity	0.9018	NPC145638
High Similarity	0.9018	NPC290566

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Drug Structure

NPD9381 OpenBabel08211713352D 31 30 0 0 1 0 0 0 0 0999 V2000 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 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 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.5000 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 6.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.5000 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 10.1603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 4 1 1 0 0 0 8 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 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 28 1 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 22 31 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	169.07
ALogP	-2.1696
MLogP	1.9
XLogP	-0.46
HDA	2
HBD	4
Rotatable Bonds	6
TPSA	86.71
RO5 Violation	0