NPASS drugs

Drug Information

Drug ID:	NPD4820
Drug Name:	Carboprost Tromethamine
Molecular Formula:	C21H36O5.C4H11NO3
Canonical SMILES:	OCC(CO)(CO)N.CCCCC[C@@](/C=C/[C@H]1[C@@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)(O)C
Standard InCHI:	InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1
Standard InCHIKey:	UMMADZJLZAPZAW-OVXHCKHTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4820

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	96
0.1-0.2	648
0.2-0.3	3358
0.3-0.4	10140
0.4-0.5	7029
0.5-0.6	5412
0.6-0.7	3900
0.7-0.8	293
0.8-0.85	2
0.85-0.9	6
0.9-0.95	1
0.95-1	5

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	0.973	NPC27949
High Similarity	0.973	NPC39547
High Similarity	0.973	NPC260814
High Similarity	0.973	NPC323249
High Similarity	0.9605	NPC88735
High Similarity	0.9351	NPC316844
High Similarity	0.875	NPC7414
High Similarity	0.8701	NPC279537
High Similarity	0.8675	NPC316629
High Similarity	0.8625	NPC47031

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Drug Structure

NPD4820 OpenBabel08211705272D 43 42 0 0 1 0 0 0 0 0999 V2000 0.7079 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -4.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0747 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9408 -5.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 -5.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8068 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -2.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6728 -5.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 -3.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 -3.7614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5337 -3.1736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1517 -3.1736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8427 -2.2226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5388 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -3.1225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1028 -3.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2549 -1.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4049 -5.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 -3.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -2.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -7.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8459 -2.8135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4049 -3.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 -1.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -6.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -9.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 10 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 12 1 1 0 0 0 17 19 1 0 0 0 0 18 22 1 6 0 0 0 19 23 1 1 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 2 1 1 0 0 0 21 26 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 31 39 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001215
DrugBank	DB00429
ChEMBL	CHEMBL1237105
IUPHAR/BPS
PharmaGKB	PA164754883
KEGG Drug	D00682
PubChem CID
ChEBI	3404
CAS Number	58551-69-2

Drug Properties

Molecular Weight	368.26
ALogP	-2.0238
MLogP	3.22
XLogP	3.313
HDA	5
HBD	4
Rotatable Bonds	18
TPSA	97.99
RO5 Violation	1