NPASS drugs

Drug Information

Drug ID:	NPD3271
Drug Name:	Dicloxacillin
Molecular Formula:	C19H17Cl2N3O5S
Canonical SMILES:	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C(c1c(C)onc1c1c(Cl)cccc1Cl)O
Standard InCHI:	"InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1"
Standard InCHIKey:	YFAGHNZHGGCZAX-JKIFEVAISA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3271

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	101283
0.1-0.2	110039
0.2-0.3	398
0.3-0.4	8
0.4-0.5	7
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
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	0.8	NPC478578
Remote Similarity	0.575	NPC483358
Remote Similarity	0.5405	NPC478433
Remote Similarity	0.5195	NPC487966
Remote Similarity	0.5122	NPC611211

Drug Structure

NPD3271 OpenBabel08211703112D 32 35 0 0 1 0 0 0 0 0999 V2000 1.9831 -4.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8154 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 -0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -2.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8969 0.3004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6266 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -0.9722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1973 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 -2.5291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -1.0001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -1.6597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -3.4972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 1.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 1.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -4.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 -1.2727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 0.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 2.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 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 6 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 22 2 3 0 0 0 15 25 1 0 0 0 0 16 24 1 0 0 0 0 16 26 2 0 0 0 0 17 24 1 0 0 0 0 17 30 1 1 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 19 30 1 0 0 0 0 23 29 1 0 0 0 0 25 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000435
DrugBank	DB00485
ChEMBL	CHEMBL893
IUPHAR/BPS
PharmaGKB	PA164749649
KEGG Drug	D02348
PubChem CID	18381
ChEBI	4511
CAS Number	3116-76-5

Drug Properties

Molecular Weight	469.03
ALogP	1.8205
MLogP	2.34
XLogP	2.642
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	141.53
RO5 Violation	0