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

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
Intermediate Similarity	0.7977	NPC475109
Intermediate Similarity	0.7966	NPC108278
Intermediate Similarity	0.7965	NPC476931
Intermediate Similarity	0.7931	NPC472032
Intermediate Similarity	0.7907	NPC94796
Intermediate Similarity	0.7882	NPC476930
Intermediate Similarity	0.788	NPC221185
Intermediate Similarity	0.7879	NPC117463
Intermediate Similarity	0.7874	NPC476255
Intermediate Similarity	0.7869	NPC470100
Intermediate Similarity	0.7853	NPC200207
Intermediate Similarity	0.7838	NPC247104
Intermediate Similarity	0.7836	NPC125969
Intermediate Similarity	0.7829	NPC193222
Intermediate Similarity	0.7803	NPC474096
Intermediate Similarity	0.7778	NPC471801
Intermediate Similarity	0.7772	NPC470099
Intermediate Similarity	0.7771	NPC476056
Intermediate Similarity	0.7766	NPC154720
Intermediate Similarity	0.7765	NPC45072
Intermediate Similarity	0.776	NPC474499
Intermediate Similarity	0.7759	NPC470081
Intermediate Similarity	0.7753	NPC475080
Intermediate Similarity	0.7746	NPC476929
Intermediate Similarity	0.7722	NPC471802
Intermediate Similarity	0.7719	NPC313922
Intermediate Similarity	0.7711	NPC310259
Intermediate Similarity	0.7702	NPC61546
Intermediate Similarity	0.7702	NPC72452
Intermediate Similarity	0.7701	NPC48822
Intermediate Similarity	0.7697	NPC474857
Intermediate Similarity	0.7697	NPC118128
Intermediate Similarity	0.7692	NPC470380
Intermediate Similarity	0.7692	NPC471229
Intermediate Similarity	0.7688	NPC286422
Intermediate Similarity	0.7679	NPC181250
Intermediate Similarity	0.7679	NPC69752
Intermediate Similarity	0.7679	NPC277032
Intermediate Similarity	0.7676	NPC39409
Intermediate Similarity	0.7665	NPC299923
Intermediate Similarity	0.7665	NPC471285
Intermediate Similarity	0.7654	NPC470422
Intermediate Similarity	0.7651	NPC294365
Intermediate Similarity	0.7651	NPC212697
Intermediate Similarity	0.765	NPC99937
Intermediate Similarity	0.7647	NPC275878
Intermediate Similarity	0.7647	NPC210597
Intermediate Similarity	0.7647	NPC214901
Intermediate Similarity	0.7644	NPC472405
Intermediate Similarity	0.7644	NPC298401
Intermediate Similarity	0.7643	NPC473894
Intermediate Similarity	0.764	NPC470562
Intermediate Similarity	0.764	NPC277865
Intermediate Similarity	0.764	NPC470565
Intermediate Similarity	0.7634	NPC471806
Intermediate Similarity	0.7634	NPC471810
Intermediate Similarity	0.7633	NPC259058
Intermediate Similarity	0.7633	NPC267117
Intermediate Similarity	0.7633	NPC472406
Intermediate Similarity	0.7633	NPC201547
Intermediate Similarity	0.7632	NPC108744
Intermediate Similarity	0.763	NPC250076
Intermediate Similarity	0.7622	NPC471803
Intermediate Similarity	0.7622	NPC471804
Intermediate Similarity	0.7622	NPC471812
Intermediate Similarity	0.7614	NPC173352
Intermediate Similarity	0.7614	NPC58653
Intermediate Similarity	0.7611	NPC264922
Intermediate Similarity	0.7602	NPC473664
Intermediate Similarity	0.7602	NPC41719
Intermediate Similarity	0.7602	NPC209760
Intermediate Similarity	0.7602	NPC100134
Intermediate Similarity	0.76	NPC245122
Intermediate Similarity	0.76	NPC473696
Intermediate Similarity	0.76	NPC219861
Intermediate Similarity	0.7598	NPC188618
Intermediate Similarity	0.7598	NPC470560
Intermediate Similarity	0.7594	NPC220369
Intermediate Similarity	0.7588	NPC473732
Intermediate Similarity	0.7581	NPC121100
Intermediate Similarity	0.7581	NPC471813
Intermediate Similarity	0.7581	NPC471805
Intermediate Similarity	0.758	NPC473907
Intermediate Similarity	0.7576	NPC111201
Intermediate Similarity	0.7576	NPC29536
Intermediate Similarity	0.7574	NPC198927
Intermediate Similarity	0.7574	NPC238366
Intermediate Similarity	0.7572	NPC161650
Intermediate Similarity	0.7572	NPC472404
Intermediate Similarity	0.7571	NPC472895
Intermediate Similarity	0.7571	NPC28669
Intermediate Similarity	0.7561	NPC472515
Intermediate Similarity	0.756	NPC470511
Intermediate Similarity	0.756	NPC472918
Intermediate Similarity	0.756	NPC202494
Intermediate Similarity	0.756	NPC473133
Intermediate Similarity	0.756	NPC470670
Intermediate Similarity	0.756	NPC47388
Intermediate Similarity	0.7558	NPC471116
Intermediate Similarity	0.7558	NPC476169
Intermediate Similarity	0.7558	NPC284353
Intermediate Similarity	0.7557	NPC472581
Intermediate Similarity	0.7557	NPC131578
Intermediate Similarity	0.7556	NPC30550
Intermediate Similarity	0.7545	NPC165512
Intermediate Similarity	0.7545	NPC171656
Intermediate Similarity	0.7545	NPC136278
Intermediate Similarity	0.7545	NPC71210
Intermediate Similarity	0.7545	NPC311144
Intermediate Similarity	0.7545	NPC316535
Intermediate Similarity	0.7544	NPC475116
Intermediate Similarity	0.7543	NPC117985
Intermediate Similarity	0.7543	NPC264293
Intermediate Similarity	0.754	NPC471807
Intermediate Similarity	0.7531	NPC46869
Intermediate Similarity	0.753	NPC9966
Intermediate Similarity	0.753	NPC471639
Intermediate Similarity	0.753	NPC70853
Intermediate Similarity	0.753	NPC471643
Intermediate Similarity	0.7529	NPC475717
Intermediate Similarity	0.7529	NPC264932
Intermediate Similarity	0.7529	NPC257914
Intermediate Similarity	0.7529	NPC311574
Intermediate Similarity	0.7529	NPC116822
Intermediate Similarity	0.7529	NPC104459
Intermediate Similarity	0.7529	NPC472421
Intermediate Similarity	0.7529	NPC195832
Intermediate Similarity	0.7529	NPC238405
Intermediate Similarity	0.7528	NPC223413
Intermediate Similarity	0.7527	NPC28160
Intermediate Similarity	0.7516	NPC475496
Intermediate Similarity	0.7516	NPC49852
Intermediate Similarity	0.7516	NPC247743
Intermediate Similarity	0.7515	NPC63256
Intermediate Similarity	0.7515	NPC164697
Intermediate Similarity	0.7515	NPC261548
Intermediate Similarity	0.7515	NPC10304
Intermediate Similarity	0.7515	NPC470460
Intermediate Similarity	0.7515	NPC289660
Intermediate Similarity	0.7515	NPC477272
Intermediate Similarity	0.7515	NPC82920
Intermediate Similarity	0.7514	NPC470625
Intermediate Similarity	0.7514	NPC248299
Intermediate Similarity	0.7514	NPC289244
Intermediate Similarity	0.7514	NPC146636
Intermediate Similarity	0.7514	NPC164427
Intermediate Similarity	0.7514	NPC470103
Intermediate Similarity	0.7514	NPC189689
Intermediate Similarity	0.7514	NPC303255
Intermediate Similarity	0.7514	NPC45449
Intermediate Similarity	0.75	NPC476159
Intermediate Similarity	0.75	NPC110639
Intermediate Similarity	0.75	NPC190572
Intermediate Similarity	0.75	NPC106461
Intermediate Similarity	0.75	NPC302741
Intermediate Similarity	0.75	NPC203080
Intermediate Similarity	0.75	NPC474302
Intermediate Similarity	0.75	NPC470671
Intermediate Similarity	0.75	NPC169018
Intermediate Similarity	0.75	NPC272722
Intermediate Similarity	0.75	NPC178343
Intermediate Similarity	0.75	NPC475106
Intermediate Similarity	0.75	NPC14958
Intermediate Similarity	0.75	NPC5820
Intermediate Similarity	0.75	NPC124729
Intermediate Similarity	0.75	NPC283002
Intermediate Similarity	0.75	NPC299011
Intermediate Similarity	0.75	NPC279930
Intermediate Similarity	0.75	NPC131130
Intermediate Similarity	0.75	NPC474487
Intermediate Similarity	0.75	NPC470672
Intermediate Similarity	0.75	NPC306488
Intermediate Similarity	0.75	NPC215932
Intermediate Similarity	0.75	NPC276905
Intermediate Similarity	0.75	NPC236756
Intermediate Similarity	0.75	NPC329678
Intermediate Similarity	0.75	NPC302408
Intermediate Similarity	0.75	NPC40818
Intermediate Similarity	0.75	NPC474504
Intermediate Similarity	0.75	NPC311579
Intermediate Similarity	0.7486	NPC298093
Intermediate Similarity	0.7486	NPC313368
Intermediate Similarity	0.7486	NPC172687
Intermediate Similarity	0.7485	NPC187826
Intermediate Similarity	0.7485	NPC472423
Intermediate Similarity	0.7485	NPC474170
Intermediate Similarity	0.7485	NPC98028
Intermediate Similarity	0.7485	NPC113089
Intermediate Similarity	0.7485	NPC76376
Intermediate Similarity	0.7485	NPC161196

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