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

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
High Similarity	0.8588	NPC99179
High Similarity	0.8588	NPC126284
High Similarity	0.858	NPC148014
High Similarity	0.858	NPC65490
High Similarity	0.858	NPC40389
High Similarity	0.858	NPC78359
High Similarity	0.858	NPC315707
High Similarity	0.8554	NPC306555
High Similarity	0.8554	NPC158376
High Similarity	0.8554	NPC474931
High Similarity	0.8554	NPC145832
High Similarity	0.8554	NPC81218
High Similarity	0.8554	NPC117188
High Similarity	0.8554	NPC205421
High Similarity	0.8554	NPC12053
High Similarity	0.8545	NPC306843
High Similarity	0.8545	NPC78222
High Similarity	0.8545	NPC13504
High Similarity	0.8545	NPC96603
High Similarity	0.8545	NPC253043
High Similarity	0.8545	NPC477563
High Similarity	0.8545	NPC136508
High Similarity	0.8545	NPC196447
High Similarity	0.8545	NPC212794
High Similarity	0.8529	NPC294790
High Similarity	0.8529	NPC118633
High Similarity	0.8529	NPC148693
High Similarity	0.8519	NPC147091
Intermediate Similarity	0.8488	NPC248642
Intermediate Similarity	0.8485	NPC1229
Intermediate Similarity	0.8485	NPC324144
Intermediate Similarity	0.8476	NPC166014
Intermediate Similarity	0.8476	NPC27410
Intermediate Similarity	0.8476	NPC4304
Intermediate Similarity	0.8476	NPC18402
Intermediate Similarity	0.8466	NPC129603
Intermediate Similarity	0.8439	NPC156576
Intermediate Similarity	0.8421	NPC114364
Intermediate Similarity	0.8421	NPC320223
Intermediate Similarity	0.8412	NPC229166
Intermediate Similarity	0.8412	NPC128560
Intermediate Similarity	0.8412	NPC199465
Intermediate Similarity	0.8398	NPC67346
Intermediate Similarity	0.8354	NPC476572
Intermediate Similarity	0.8344	NPC325871
Intermediate Similarity	0.8344	NPC99659
Intermediate Similarity	0.8343	NPC118274
Intermediate Similarity	0.8343	NPC168753
Intermediate Similarity	0.8333	NPC298979
Intermediate Similarity	0.8333	NPC181653
Intermediate Similarity	0.8333	NPC150879
Intermediate Similarity	0.8333	NPC190332
Intermediate Similarity	0.8324	NPC66909
Intermediate Similarity	0.8323	NPC255607
Intermediate Similarity	0.8323	NPC225774
Intermediate Similarity	0.8323	NPC3375
Intermediate Similarity	0.8297	NPC140577
Intermediate Similarity	0.8297	NPC43069
Intermediate Similarity	0.8297	NPC97086
Intermediate Similarity	0.8294	NPC239775
Intermediate Similarity	0.8274	NPC24264
Intermediate Similarity	0.8274	NPC219341
Intermediate Similarity	0.8274	NPC476432
Intermediate Similarity	0.8272	NPC326316
Intermediate Similarity	0.8272	NPC81733
Intermediate Similarity	0.8263	NPC124433
Intermediate Similarity	0.8263	NPC320104
Intermediate Similarity	0.8263	NPC293871
Intermediate Similarity	0.8256	NPC237044
Intermediate Similarity	0.8246	NPC477020
Intermediate Similarity	0.8246	NPC192135
Intermediate Similarity	0.8246	NPC66341
Intermediate Similarity	0.8246	NPC2314
Intermediate Similarity	0.8242	NPC64576
Intermediate Similarity	0.8242	NPC201055
Intermediate Similarity	0.8242	NPC254045
Intermediate Similarity	0.8242	NPC151470
Intermediate Similarity	0.8239	NPC214116
Intermediate Similarity	0.8235	NPC477562
Intermediate Similarity	0.8235	NPC311991
Intermediate Similarity	0.8235	NPC26240
Intermediate Similarity	0.8235	NPC69712
Intermediate Similarity	0.8225	NPC247389
Intermediate Similarity	0.8225	NPC100566
Intermediate Similarity	0.8225	NPC252960
Intermediate Similarity	0.8214	NPC16805
Intermediate Similarity	0.8214	NPC167546
Intermediate Similarity	0.8214	NPC302527
Intermediate Similarity	0.821	NPC274026
Intermediate Similarity	0.8208	NPC474325
Intermediate Similarity	0.8202	NPC475754
Intermediate Similarity	0.8198	NPC187678
Intermediate Similarity	0.8198	NPC304675
Intermediate Similarity	0.8197	NPC232533
Intermediate Similarity	0.8193	NPC59028
Intermediate Similarity	0.8193	NPC92191
Intermediate Similarity	0.8187	NPC225597
Intermediate Similarity	0.8187	NPC477640
Intermediate Similarity	0.8187	NPC470739
Intermediate Similarity	0.8176	NPC58766
Intermediate Similarity	0.8176	NPC475686
Intermediate Similarity	0.8176	NPC266176
Intermediate Similarity	0.8176	NPC204908
Intermediate Similarity	0.8176	NPC82533
Intermediate Similarity	0.8176	NPC158148
Intermediate Similarity	0.8176	NPC290759
Intermediate Similarity	0.8176	NPC83198
Intermediate Similarity	0.8171	NPC116284
Intermediate Similarity	0.8171	NPC275132
Intermediate Similarity	0.8171	NPC476575
Intermediate Similarity	0.8171	NPC233718
Intermediate Similarity	0.8166	NPC35627
Intermediate Similarity	0.8166	NPC81247
Intermediate Similarity	0.8166	NPC476573
Intermediate Similarity	0.8161	NPC474745
Intermediate Similarity	0.8155	NPC218614
Intermediate Similarity	0.8155	NPC233650
Intermediate Similarity	0.8148	NPC477565
Intermediate Similarity	0.8148	NPC103379
Intermediate Similarity	0.8144	NPC477559
Intermediate Similarity	0.8144	NPC215829
Intermediate Similarity	0.8144	NPC160298
Intermediate Similarity	0.8144	NPC226428
Intermediate Similarity	0.8144	NPC266753
Intermediate Similarity	0.8144	NPC306902
Intermediate Similarity	0.8144	NPC97072
Intermediate Similarity	0.8144	NPC232924
Intermediate Similarity	0.8137	NPC191376
Intermediate Similarity	0.8137	NPC179825
Intermediate Similarity	0.8137	NPC321505
Intermediate Similarity	0.8137	NPC476151
Intermediate Similarity	0.8129	NPC474475
Intermediate Similarity	0.8125	NPC135772
Intermediate Similarity	0.8125	NPC185838
Intermediate Similarity	0.8121	NPC204828
Intermediate Similarity	0.8121	NPC249797
Intermediate Similarity	0.8121	NPC110416
Intermediate Similarity	0.8121	NPC295691
Intermediate Similarity	0.8121	NPC469817
Intermediate Similarity	0.8121	NPC193949
Intermediate Similarity	0.8121	NPC54379
Intermediate Similarity	0.8121	NPC39701
Intermediate Similarity	0.8121	NPC207757
Intermediate Similarity	0.8121	NPC172765
Intermediate Similarity	0.8121	NPC278799
Intermediate Similarity	0.8121	NPC127674
Intermediate Similarity	0.8121	NPC184026
Intermediate Similarity	0.8121	NPC189266
Intermediate Similarity	0.8121	NPC276588
Intermediate Similarity	0.8121	NPC2413
Intermediate Similarity	0.8121	NPC5238
Intermediate Similarity	0.8118	NPC210918
Intermediate Similarity	0.8118	NPC210140
Intermediate Similarity	0.8114	NPC298339
Intermediate Similarity	0.8114	NPC477561
Intermediate Similarity	0.8114	NPC312918
Intermediate Similarity	0.8114	NPC476574
Intermediate Similarity	0.8114	NPC155442
Intermediate Similarity	0.811	NPC133011
Intermediate Similarity	0.811	NPC82285
Intermediate Similarity	0.8107	NPC134858
Intermediate Similarity	0.8103	NPC15919
Intermediate Similarity	0.8098	NPC243483
Intermediate Similarity	0.8095	NPC60186
Intermediate Similarity	0.8092	NPC477558
Intermediate Similarity	0.8092	NPC49353
Intermediate Similarity	0.8086	NPC246587
Intermediate Similarity	0.8086	NPC135538
Intermediate Similarity	0.8086	NPC428
Intermediate Similarity	0.8086	NPC24233
Intermediate Similarity	0.8086	NPC476571
Intermediate Similarity	0.8086	NPC147390
Intermediate Similarity	0.8081	NPC476331
Intermediate Similarity	0.8059	NPC13916
Intermediate Similarity	0.8059	NPC264850
Intermediate Similarity	0.8057	NPC32154
Intermediate Similarity	0.8057	NPC244554
Intermediate Similarity	0.8057	NPC474507
Intermediate Similarity	0.8056	NPC478093
Intermediate Similarity	0.8046	NPC173416
Intermediate Similarity	0.8046	NPC476577
Intermediate Similarity	0.8046	NPC474470
Intermediate Similarity	0.8046	NPC241704
Intermediate Similarity	0.8046	NPC148709
Intermediate Similarity	0.8036	NPC475780
Intermediate Similarity	0.8035	NPC232386
Intermediate Similarity	0.8035	NPC152680
Intermediate Similarity	0.8035	NPC190783
Intermediate Similarity	0.8023	NPC475981
Intermediate Similarity	0.8023	NPC474746

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