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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	54549
0.1-0.2	153208
0.2-0.3	3816
0.3-0.4	108
0.4-0.5	17
0.5-0.6	13
0.6-0.7	19
0.7-0.8	1
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	7

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9516	NPC43069
High Similarity	0.9516	NPC235802
High Similarity	0.9516	NPC262786
High Similarity	0.9516	NPC163601
High Similarity	0.9516	NPC2073
High Similarity	0.9516	NPC319632
High Similarity	0.9516	NPC612004
Intermediate Similarity	0.8358	NPC140577
Intermediate Similarity	0.8358	NPC146628
Intermediate Similarity	0.7671	NPC44953
Remote Similarity	0.6867	NPC26746
Remote Similarity	0.6575	NPC328423
Remote Similarity	0.6575	NPC74436
Remote Similarity	0.6575	NPC232533
Remote Similarity	0.6575	NPC298343
Remote Similarity	0.6575	NPC566104
Remote Similarity	0.6575	NPC607466
Remote Similarity	0.6575	NPC608460
Remote Similarity	0.6528	NPC318674
Remote Similarity	0.6528	NPC305440
Remote Similarity	0.6528	NPC214629
Remote Similarity	0.6528	NPC67346
Remote Similarity	0.6528	NPC174783
Remote Similarity	0.6528	NPC599847
Remote Similarity	0.6486	NPC485664
Remote Similarity	0.6386	NPC143927
Remote Similarity	0.6133	NPC23347
Remote Similarity	0.6133	NPC203778
Remote Similarity	0.6133	NPC322178
Remote Similarity	0.5789	NPC160593
Remote Similarity	0.5789	NPC581397
Remote Similarity	0.5667	NPC320999
Remote Similarity	0.557	NPC580459
Remote Similarity	0.5526	NPC115906
Remote Similarity	0.5526	NPC608430
Remote Similarity	0.5513	NPC550752
Remote Similarity	0.55	NPC311781
Remote Similarity	0.55	NPC238919
Remote Similarity	0.55	NPC70075
Remote Similarity	0.5385	NPC327766
Remote Similarity	0.5385	NPC33179
Remote Similarity	0.5309	NPC243483

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	0
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