NPASS drugs

Drug Information

Drug ID:	NPD3571
Drug Name:	Cefepime Hydrochloride
Molecular Formula:	C19H24N6O5S2.2ClH.H2O
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[N+]1(C)CCCC1)O.O.Cl.Cl
Standard InCHI:	"InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1"
Standard InCHIKey:	LRAJHPGSGBRUJN-OMIVUECESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3571

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	98849
0.1-0.2	112729
0.2-0.3	139
0.3-0.4	17
0.4-0.5	2
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	0.9859	NPC487962
Remote Similarity	0.631	NPC478434
Remote Similarity	0.5253	NPC485036
Remote Similarity	0.5146	NPC486882

Drug Structure

NPD3571 OpenBabel08211703112D 40 40 0 0 1 0 0 0 0 0999 V2000 0.8119 -1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0195 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 -4.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -3.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -3.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -6.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -2.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4411 -5.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7135 -4.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 -3.6842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2438 -2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9692 -4.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 -2.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -3.6842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2438 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5302 -7.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9074 -8.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1035 -6.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9524 -4.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7303 -4.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -2.6316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -2.6316 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2416 -3.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9524 -1.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -0.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -0.5263 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0027 -3.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -4.2105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5134 -7.3456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -2.9130 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.9479 -0.5263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -9.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9471 -8.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1547 -6.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2584 -2.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -9.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -9.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 1 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 22 2 3 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 27 2 0 0 0 0 17 24 1 0 0 0 0 17 31 1 1 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 30 1 0 0 0 0 26 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 M CHG 2 25 1 29 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	480.12
ALogP	-3.1391
MLogP	2.12
XLogP	0.446
HDA	8
HBD	3
Rotatable Bonds	11
TPSA	201.1
RO5 Violation	0