NPASS drugs

Drug Information

Drug ID:	NPD2613
Drug Name:
Molecular Formula:	C17H23NO4
Canonical SMILES:	OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@@H]2C[C@@H]([C@H](C1)N2C)O
Standard InCHI:	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15+,16+/m1/s1
Standard InCHIKey:	WTQYWNWRJNXDEG-LEOABGAYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2613

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	84
0.1-0.2	448
0.2-0.3	1125
0.3-0.4	3362
0.4-0.5	11828
0.5-0.6	12475
0.6-0.7	1477
0.7-0.8	81
0.8-0.85	1
0.85-0.9	0
0.9-0.95	6
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	NPC69496
High Similarity	0.9758	NPC233910
High Similarity	0.9758	NPC245836
High Similarity	0.9421	NPC317474
High Similarity	0.9421	NPC169485
High Similarity	0.9421	NPC291027
High Similarity	0.9421	NPC84281
High Similarity	0.9421	NPC213126
High Similarity	0.935	NPC474847
Intermediate Similarity	0.8244	NPC65310

Showing 1 to 10 of 200 entries

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Drug Structure

NPD2613 OpenBabel08211702172D 24 26 0 0 1 0 0 0 0 0999 V2000 -0.7947 -1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 -0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 -0.6176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1783 -0.8301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7780 -0.4143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2559 0.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1219 0.9651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4690 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -0.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 1.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -2.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 -1.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 11 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 7 1 6 0 0 0 12 18 1 0 0 0 0 13 22 1 1 0 0 0 14 10 1 6 0 0 0 14 17 1 0 0 0 0 15 9 1 6 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 6 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001613
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	183088
ChEBI
CAS Number

Drug Properties

Molecular Weight	305.16
ALogP	-2.0949
MLogP	2.78
XLogP	2.508
HDA	5
HBD	2
Rotatable Bonds	8
TPSA	70
RO5 Violation	0