NPASS drugs

Drug Information

Drug ID:	NPD2608
Drug Name:	Hyoscyamine Sulfate
Molecular Formula:	C17H23NO3.H2O4S
Canonical SMILES:	OS(=O)(=O)O.OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
Standard InCHI:	InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t13-,14+,15+,16-;/m1./s1
Standard InCHIKey:	VJFQPODMEGSXHC-PGQIENJJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2608

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	76
0.1-0.2	405
0.2-0.3	1044
0.3-0.4	3560
0.4-0.5	13834
0.5-0.6	10689
0.6-0.7	1186
0.7-0.8	83
0.8-0.85	3
0.85-0.9	2
0.9-0.95	3
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	NPC213126
High Similarity	1.0	NPC317474
High Similarity	1.0	NPC291027
High Similarity	1.0	NPC84281
High Similarity	1.0	NPC169485
High Similarity	0.9421	NPC69496
High Similarity	0.9194	NPC245836
High Similarity	0.9194	NPC233910
High Similarity	0.878	NPC474847
High Similarity	0.871	NPC65310

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Drug Structure

NPD2608 OpenBabel08211702172D 29 30 0 0 1 0 0 0 0 0999 V2000 2.6585 -2.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -3.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -0.7244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8984 -2.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5532 -0.7826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1487 -1.9254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1487 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -1.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -3.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0566 -0.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 -1.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0566 -2.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0192 -1.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0566 -1.9254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -3.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8903 -0.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -1.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 7 1 1 0 0 0 13 18 1 0 0 0 0 14 8 1 1 0 0 0 14 18 1 0 0 0 0 15 21 1 1 0 0 0 16 11 1 1 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 27 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 25 26 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	289.17
ALogP	-1.8722
MLogP	2.89
XLogP	3.538
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	49.77
RO5 Violation	0