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 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	60033
0.1-0.2	147151
0.2-0.3	4434
0.3-0.4	74
0.4-0.5	19
0.5-0.6	3
0.6-0.7	14
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	8
0.95-1	0

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	0.9219	NPC328423
High Similarity	0.9219	NPC74436
High Similarity	0.9219	NPC232533
High Similarity	0.9219	NPC298343
High Similarity	0.9219	NPC566104
High Similarity	0.9219	NPC607466
High Similarity	0.9219	NPC608460
High Similarity	0.9077	NPC485664
Intermediate Similarity	0.75	NPC243483
Intermediate Similarity	0.7083	NPC23347
Intermediate Similarity	0.7083	NPC203778
Intermediate Similarity	0.7083	NPC322178
Remote Similarity	0.6944	NPC160593
Remote Similarity	0.6429	NPC143927
Remote Similarity	0.64	NPC43069
Remote Similarity	0.64	NPC235802
Remote Similarity	0.64	NPC262786
Remote Similarity	0.64	NPC163601
Remote Similarity	0.64	NPC2073
Remote Similarity	0.64	NPC319632
Remote Similarity	0.64	NPC612004
Remote Similarity	0.6351	NPC97086
Remote Similarity	0.6234	NPC140577
Remote Similarity	0.6234	NPC146628
Remote Similarity	0.6076	NPC43726
Remote Similarity	0.6076	NPC147161
Remote Similarity	0.5955	NPC26746
Remote Similarity	0.5783	NPC44953
Remote Similarity	0.5059	NPC258640

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	0
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