NPASS drugs

Drug Information

Drug ID:	NPD8557
Drug Name:	Fosfomycin Tromethamine
Molecular Formula:	C4H11NO3.C3H7O4P
Canonical SMILES:	C[C@@H]1O[C@@H]1P(=O)(O)O.OCC(CO)(CO)N
Standard InCHI:	InChI=1S/C4H11NO3.C3H7O4P/c5-4(1-6,2-7)3-8;1-2-3(7-2)8(4,5)6/h6-8H,1-3,5H2;2-3H,1H3,(H2,4,5,6)/t;2-,3+/m.0/s1
Standard InCHIKey:	QZJIMDIBFFHQDW-LMLSDSMGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8557

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	869
0.1-0.2	22884
0.2-0.3	5897
0.3-0.4	858
0.4-0.5	304
0.5-0.6	66
0.6-0.7	8
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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	1.0	NPC313303
Intermediate Similarity	0.7436	NPC107645
Intermediate Similarity	0.7059	NPC84444
Intermediate Similarity	0.7059	NPC145217
Remote Similarity	0.6757	NPC9294
Remote Similarity	0.6452	NPC87529
Remote Similarity	0.6452	NPC94144
Remote Similarity	0.6286	NPC141902
Remote Similarity	0.625	NPC262962
Remote Similarity	0.6216	NPC328729
Remote Similarity	0.6207	NPC236761
Remote Similarity	0.6176	NPC65940
Remote Similarity	0.5952	NPC219143
Remote Similarity	0.5952	NPC226265
Remote Similarity	0.5806	NPC110344
Remote Similarity	0.5806	NPC88839
Remote Similarity	0.5806	NPC219266
Remote Similarity	0.5758	NPC88887
Remote Similarity	0.5745	NPC93888
Remote Similarity	0.5745	NPC270805
Remote Similarity	0.5714	NPC254685
Remote Similarity	0.5652	NPC181588

Drug Structure

NPD8557 OpenBabel08211713042D 23 22 0 0 1 0 0 0 0 0999 V2000 4.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0000 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1340 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 1 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 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	121.07
ALogP	-2.3809
MLogP	1.46
XLogP	-2.662
HDA	4
HBD	4
Rotatable Bonds	7
TPSA	86.71
RO5 Violation	0