NPASS drugs

Drug Information

Drug ID:	NPD2052
Drug Name:	Penicillin V Potassium
Molecular Formula:	C16H18N2O5S.K
Canonical SMILES:	[O-]C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+]
Standard InCHI:	"InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1"
Standard InCHIKey:	HCTVWSOKIJULET-LQDWTQKMSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2052

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	83516
0.1-0.2	127062
0.2-0.3	1138
0.3-0.4	12
0.4-0.5	6
0.5-0.6	4
0.6-0.7	2
0.7-0.8	0
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
Remote Similarity	0.6032	NPC485035
Remote Similarity	0.6032	NPC469134
Remote Similarity	0.5606	NPC478433
Remote Similarity	0.5303	NPC330588
Remote Similarity	0.5224	NPC90478
Remote Similarity	0.5072	NPC468984

Drug Structure

NPD2052 OpenBabel08211701392D 26 27 0 0 1 0 0 0 0 0999 V2000 6.6132 -4.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -3.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -2.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -4.6225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1594 -3.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2083 -3.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -4.6225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4684 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -5.3296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -3.6225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -5.7779 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5012 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 -2.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -1.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -3.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 -4.9315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -2.3917 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 3.8211 -1.8272 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 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 23 1 0 0 0 0 10 17 2 3 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 6 0 0 0 12 15 1 1 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 24 1 6 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 22 26 1 0 0 0 0 M CHG 2 19 -1 25 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	349.09
ALogP	-0.9872
MLogP	2.34
XLogP	1.739
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	127.56
RO5 Violation	0