NPASS drugs

Drug Information

Drug ID:	NPD815
Drug Name:	Ciclopirox Olamine
Molecular Formula:	C12H17NO2.C2H7NO
Canonical SMILES:	Cc1cc(C2CCCCC2)n(c(=O)c1)O.NCCO
Standard InCHI:	InChI=1S/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2
Standard InCHIKey:	MBRHNTMUYWQHMR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD815

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	43
0.1-0.2	580
0.2-0.3	15064
0.3-0.4	12485
0.4-0.5	2527
0.5-0.6	170
0.6-0.7	18
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7045	NPC473056
Intermediate Similarity	0.7	NPC320667
Intermediate Similarity	0.7	NPC214125
Remote Similarity	0.6875	NPC63284
Remote Similarity	0.6744	NPC135639
Remote Similarity	0.6744	NPC61321
Remote Similarity	0.6744	NPC143344
Remote Similarity	0.6744	NPC234822
Remote Similarity	0.6744	NPC78058
Remote Similarity	0.6707	NPC244256
Remote Similarity	0.6707	NPC86452
Remote Similarity	0.6703	NPC247316
Remote Similarity	0.6364	NPC207048
Remote Similarity	0.6353	NPC267203
Remote Similarity	0.6353	NPC77890
Remote Similarity	0.6353	NPC132858
Remote Similarity	0.6235	NPC28529
Remote Similarity	0.6163	NPC127430
Remote Similarity	0.6163	NPC120699
Remote Similarity	0.6053	NPC42477
Remote Similarity	0.6026	NPC206660
Remote Similarity	0.5974	NPC477461
Remote Similarity	0.5974	NPC477459
Remote Similarity	0.596	NPC316730
Remote Similarity	0.5941	NPC318544
Remote Similarity	0.593	NPC308050
Remote Similarity	0.5882	NPC470073
Remote Similarity	0.587	NPC157479
Remote Similarity	0.587	NPC472136
Remote Similarity	0.5795	NPC471597
Remote Similarity	0.5795	NPC268580
Remote Similarity	0.5789	NPC385
Remote Similarity	0.5769	NPC252684
Remote Similarity	0.5761	NPC147513
Remote Similarity	0.5761	NPC76283
Remote Similarity	0.5747	NPC25513
Remote Similarity	0.5729	NPC145707
Remote Similarity	0.5714	NPC133923
Remote Similarity	0.5701	NPC44733
Remote Similarity	0.5638	NPC17497
Remote Similarity	0.5638	NPC305602
Remote Similarity	0.5625	NPC476559
Remote Similarity	0.561	NPC76869
Remote Similarity	0.561	NPC477460
Remote Similarity	0.5604	NPC215474

Drug Structure

NPD815 OpenBabel08201723412D 23 23 0 0 0 0 0 0 0 0999 V2000 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	207.13
ALogP	-0.9255
MLogP	2.45
XLogP	2.313
HDA	1
HBD	1
Rotatable Bonds	3
TPSA	40.54
RO5 Violation	0