NPASS drugs

Drug Information

Drug ID:	NPD2612
Drug Name:	Atropine
Molecular Formula:	C17H23NO3
Canonical SMILES:	OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
Standard InCHI:	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
Standard InCHIKey:	RKUNBYITZUJHSG-SPUOUPEWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2612

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

Showing 1 to 10 of 200 entries

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Drug Structure

NPD2612 OpenBabel08211702172D 22 24 0 0 1 0 0 0 0 0999 V2000 2.7320 -3.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -1.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -1.5163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9719 -2.8253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6267 -1.5745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8256 0.4767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8256 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -2.5163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 -0.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -1.4300 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 16 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 7 1 6 0 0 0 13 18 1 0 0 0 0 14 8 1 6 0 0 0 14 18 1 0 0 0 0 15 21 1 6 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 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000377
DrugBank	DB00572
ChEMBL	CHEMBL517712
IUPHAR/BPS	320
PharmaGKB	PA448505
KEGG Drug	D00113
PubChem CID
ChEBI	78734
CAS Number	51-55-8

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