NPASS drugs

Drug Information

Drug ID:	NPD2403
Drug Name:	Griseofulvin
Molecular Formula:	C17H17ClO6
Canonical SMILES:	COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C
Standard InCHI:	InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
Standard InCHIKey:	DDUHZTYCFQRHIY-RBHXEPJQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2403

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	419
0.1-0.2	1568
0.2-0.3	3711
0.3-0.4	8340
0.4-0.5	5024
0.5-0.6	4360
0.6-0.7	5067
0.7-0.8	2392
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC234053
High Similarity	0.9625	NPC107283
Intermediate Similarity	0.8198	NPC148480
Intermediate Similarity	0.8072	NPC288534
Intermediate Similarity	0.8023	NPC472606
Intermediate Similarity	0.8023	NPC68850
Intermediate Similarity	0.8011	NPC477568
Intermediate Similarity	0.8	NPC43490
Intermediate Similarity	0.8	NPC475107
Intermediate Similarity	0.7977	NPC62444

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Drug Structure

NPD2403 OpenBabel08211702172D 24 26 0 0 1 0 0 0 0 0999 V2000 0.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -1.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8171 1.1910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 17 1 1 0 0 0 9 19 2 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 12 1 1 0 0 0 17 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000539
DrugBank	DB00400
ChEMBL	CHEMBL562
IUPHAR/BPS
PharmaGKB	PA449814
KEGG Drug	D00209
PubChem CID	441140
ChEBI	27779
CAS Number	126-07-8

Drug Properties

Molecular Weight	352.07
ALogP	-0.2952
MLogP	2.56
XLogP	0.911
HDA	3
HBD	0
Rotatable Bonds	8
TPSA	71.06
RO5 Violation	0