NPASS drugs

Drug Information

Drug ID:	NPD1978
Drug Name:	Cephalothin Sodium
Molecular Formula:	C16H16N2O6S2.Na
Canonical SMILES:	CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(Cc1cccs1)[O-].[Na+]
Standard InCHI:	"InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1"
Standard InCHIKey:	VUFGUVLLDPOSBC-XRZFDKQNSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1978

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	89338
0.1-0.2	120813
0.2-0.3	1544
0.3-0.4	31
0.4-0.5	9
0.5-0.6	4
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
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	0.7286	NPC487959
Remote Similarity	0.5513	NPC609559
Remote Similarity	0.5375	NPC481259
Remote Similarity	0.5119	NPC483027
Remote Similarity	0.5067	NPC157603

Drug Structure

NPD1978 OpenBabel08211701392D 28 29 0 0 1 0 0 0 0 0999 V2000 8.6117 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6117 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4777 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -3.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -4.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8796 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8796 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -5.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3437 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -5.6554 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3065 -2.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4777 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -4.3529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.0949 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.0136 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 10 2 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 19 2 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 10 25 1 0 0 0 0 11 17 2 3 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 6 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 18 1 0 0 0 0 15 26 1 6 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 23 28 1 0 0 0 0 M CHG 2 20 -1 27 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	395.04
ALogP	-0.6755
MLogP	2.12
XLogP	0.385
HDA	8
HBD	1
Rotatable Bonds	10
TPSA	172.87
RO5 Violation	0