NPASS drugs

Drug Information

Drug ID:	NPD10
Drug Name:	Ephedrine Sulfate
Molecular Formula:	2C10H15NO.H2O4S
Canonical SMILES:	OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C
Standard InCHI:	InChI=1S/2C10H15NO.H2O4S/c21-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h23-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1
Standard InCHIKey:	CAVQBDOACNULDN-KHFUBBAMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD10

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	74
0.1-0.2	546
0.2-0.3	3508
0.3-0.4	9769
0.4-0.5	11888
0.5-0.6	4238
0.6-0.7	751
0.7-0.8	94
0.8-0.85	5
0.85-0.9	3
0.9-0.95	9
0.95-1	5

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	NPC147000
High Similarity	1.0	NPC304761
High Similarity	1.0	NPC150254
High Similarity	1.0	NPC226778
High Similarity	0.9792	NPC327226
High Similarity	0.9479	NPC108606
High Similarity	0.9479	NPC303611
High Similarity	0.9479	NPC226096
High Similarity	0.9479	NPC290515
High Similarity	0.9479	NPC164514

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Drug Structure

NPD10 OpenBabel08201723022D 35 34 0 0 1 0 0 0 0 0999 V2000 7.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -0.5000 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 7.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8301 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 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 2.2321 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.0000 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 3.9641 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 8 1 1 6 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 6 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 13 1 6 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 6 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 29 1 0 0 0 0 25 34 1 0 0 0 0 26 29 1 0 0 0 0 26 35 1 0 0 0 0 27 29 2 0 0 0 0 28 29 2 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	165.12
ALogP	-0.8279
MLogP	2.34
XLogP	2.52
HDA	2
HBD	2
Rotatable Bonds	6
TPSA	32.26
RO5 Violation	0