NPASS drugs

Drug Information

Drug ID:	NPD2097
Drug Name:	Amoxicillin Sodium
Molecular Formula:	C16H19N3O5S.Na
Canonical SMILES:	N[C@@H](C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O)c1ccc(cc1)[O-].[Na+]
Standard InCHI:	"InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1"
Standard InCHIKey:	BYHDFCISJXIVBV-YWUHCJSESA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2097

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	96382
0.1-0.2	114198
0.2-0.3	1133
0.3-0.4	12
0.4-0.5	5
0.5-0.6	6
0.6-0.7	1
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.8276	NPC468984
Intermediate Similarity	0.8	NPC206980
Remote Similarity	0.6349	NPC330588
Remote Similarity	0.5758	NPC90478
Remote Similarity	0.5294	NPC117829
Remote Similarity	0.5211	NPC487966
Remote Similarity	0.5147	NPC485035
Remote Similarity	0.5147	NPC469134
Remote Similarity	0.507	NPC13470

Drug Structure

NPD2097 OpenBabel08211701392D 30 31 0 0 1 0 0 0 0 0999 V2000 0.5000 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -3.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9580 -5.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4757 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 -4.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1828 -3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -4.6586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9049 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9538 -2.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5779 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6448 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 -5.6245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -4.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1487 -3.6233 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8367 -2.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -2.5887 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.7333 -6.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -5.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 -2.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 1 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 1 0 0 0 11 15 1 6 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 18 2 3 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 19 1 0 0 0 0 14 25 1 1 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 21 29 1 0 0 0 0 24 30 1 0 0 0 0 M CHG 2 20 -1 26 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.1
ALogP	-1.6546
MLogP	2.23
XLogP	-2.141
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	164.58
RO5 Violation	0