NPASS drugs

Drug Information

Drug ID:	NPD27
Drug Name:	Morphine Sulfate Hydrate
Molecular Formula:	2C17H19NO3.H2O4S.5H2O
Canonical SMILES:	OS(=O)(=O)O.O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O.O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O.O.O.O.O.O
Standard InCHI:	InChI=1S/2C17H19NO3.H2O4S.5H2O/c21-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h22-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);51H2/t210-,11+,13-,16-,17-;;;;;;/m00....../s1
Standard InCHIKey:	GRVOTVYEFDAHCL-RTSZDRIGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD27

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	215
0.1-0.2	1084
0.2-0.3	2534
0.3-0.4	7367
0.4-0.5	5820
0.5-0.6	7140
0.6-0.7	5533
0.7-0.8	978
0.8-0.85	187
0.85-0.9	27
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	0.9618	NPC124657
High Similarity	0.9273	NPC305847
High Similarity	0.9217	NPC302449
High Similarity	0.9172	NPC323443
High Similarity	0.9172	NPC180756
High Similarity	0.8916	NPC329969
High Similarity	0.8765	NPC205167
High Similarity	0.8765	NPC249274
High Similarity	0.8696	NPC147091
High Similarity	0.8659	NPC324144

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Drug Structure

NPD27 OpenBabel08201723032D 68 70 0 0 1 0 0 0 0 0999 V2000 0.4569 -5.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -5.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -5.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -2.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -4.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6701 -3.9265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9270 -1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -5.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1747 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -2.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -4.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1747 -3.9265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9178 -4.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -1.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -5.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 -3.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 -5.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0272 -1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0272 -5.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -3.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 -3.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5226 -2.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -4.2905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5226 -3.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7795 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7795 -5.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0272 -2.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7795 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7795 -4.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0272 -3.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7703 -4.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5318 -1.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5318 -5.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5097 -3.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -7.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 -7.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -8.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -7.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -7.9487 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1009 -7.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9533 -0.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5976 -7.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0944 -7.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -10.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -0.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 -5.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8852 -0.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2480 -5.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -6.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -7.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 -7.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 -7.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7448 -0.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1619 -0.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3891 -7.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8062 -7.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8858 -7.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3030 -7.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -9.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -9.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 1 0 0 0 11 8 1 6 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 1 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 1 0 0 0 16 21 1 0 0 0 0 17 6 1 6 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 31 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 31 32 1 0 0 0 0 31 38 1 1 0 0 0 32 29 1 6 0 0 0 32 39 1 0 0 0 0 33 36 2 0 0 0 0 33 40 1 0 0 0 0 34 37 1 0 0 0 0 34 41 1 1 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 1 0 0 0 37 42 1 0 0 0 0 38 27 1 6 0 0 0 40 55 1 0 0 0 0 41 56 1 0 0 0 0 43 47 1 0 0 0 0 43 57 1 0 0 0 0 44 47 1 0 0 0 0 44 58 1 0 0 0 0 45 47 2 0 0 0 0 46 47 2 0 0 0 0 48 59 1 0 0 0 0 48 60 1 0 0 0 0 49 61 1 0 0 0 0 49 62 1 0 0 0 0 50 63 1 0 0 0 0 50 64 1 0 0 0 0 51 65 1 0 0 0 0 51 66 1 0 0 0 0 52 67 1 0 0 0 0 52 68 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	285.14
ALogP	-0.7171
MLogP	2.89
XLogP	0.796
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	52.93
RO5 Violation	0