NPASS drugs

Drug Information

Drug ID:	NPD2970
Drug Name:	Codeine Phosphate Hydrate
Molecular Formula:	C18H21NO3.H3O4P.H2O
Canonical SMILES:	OP(=O)(O)O.COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C.O
Standard InCHI:	InChI=1S/C18H21NO3.H3O4P.H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4;/h3-6,11-13,17,20H,7-9H2,1-2H3;(H3,1,2,3,4);1H2/t11-,12+,13-,17-,18-;;/m0../s1
Standard InCHIKey:	JPGKFBXFEQWCAI-CCLYOLAMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2970

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	200
0.1-0.2	1070
0.2-0.3	2451
0.3-0.4	6987
0.4-0.5	6248
0.5-0.6	7053
0.6-0.7	5760
0.7-0.8	907
0.8-0.85	176
0.85-0.9	33
0.9-0.95	4
0.95-1	1

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	0.9554	NPC124657
High Similarity	0.9355	NPC180756
High Similarity	0.9355	NPC323443
High Similarity	0.9212	NPC305847
High Similarity	0.9157	NPC302449
High Similarity	0.8855	NPC329969
High Similarity	0.8704	NPC249274
High Similarity	0.8647	NPC115906
High Similarity	0.8605	NPC214629
High Similarity	0.8589	NPC205167

Showing 1 to 10 of 200 entries

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Drug Structure

NPD2970 OpenBabel08211702562D 34 36 0 0 1 0 0 0 0 0999 V2000 0.4581 -5.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -5.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -3.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -3.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -2.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -4.3018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6745 -3.8663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9373 -5.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9373 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -2.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -4.3018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1830 -3.8663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9202 -4.3018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -5.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -1.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 -3.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6166 -1.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -0.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 -1.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -2.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -1.8325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -6.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -5.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0748 -2.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 -2.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -6.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 -6.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 1 0 0 0 12 9 1 6 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 1 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 1 0 0 0 17 22 1 0 0 0 0 18 7 1 6 0 0 0 20 29 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 27 2 0 0 0 0 28 33 1 0 0 0 0 28 34 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	299.15
ALogP	-0.3086
MLogP	3
XLogP	1.315
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	41.93
RO5 Violation	0