NPASS drugs

Drug Information

Drug ID:	NPD5814
Drug Name:	Fenticonazole
Molecular Formula:	C24H20Cl2N2OS
Canonical SMILES:	Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1ccc(cc1)Sc1ccccc1
Standard InCHI:	InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2
Standard InCHIKey:	ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5814

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	473
0.1-0.2	3309
0.2-0.3	9856
0.3-0.4	13696
0.4-0.5	3342
0.5-0.6	210
0.6-0.7	3
0.7-0.8	1
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	0.7168	NPC471614
Remote Similarity	0.6198	NPC228206
Remote Similarity	0.6178	NPC242923
Remote Similarity	0.6063	NPC54537
Remote Similarity	0.5991	NPC469308
Remote Similarity	0.5991	NPC308906
Remote Similarity	0.5922	NPC475920
Remote Similarity	0.59	NPC469975
Remote Similarity	0.5894	NPC477796
Remote Similarity	0.5894	NPC477795
Remote Similarity	0.5894	NPC477805
Remote Similarity	0.5894	NPC477806
Remote Similarity	0.5864	NPC280638
Remote Similarity	0.5789	NPC39092
Remote Similarity	0.5767	NPC161143
Remote Similarity	0.5744	NPC160666
Remote Similarity	0.5742	NPC150447
Remote Similarity	0.5721	NPC282531
Remote Similarity	0.5702	NPC12100
Remote Similarity	0.5676	NPC198673
Remote Similarity	0.5672	NPC17305
Remote Similarity	0.5668	NPC284678
Remote Similarity	0.5668	NPC30540
Remote Similarity	0.5665	NPC471603
Remote Similarity	0.5647	NPC113369
Remote Similarity	0.5644	NPC168911

Drug Structure

NPD5814 OpenBabel08211708292D 30 33 0 0 1 0 0 0 0 0999 V2000 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 20 2 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 18 2 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 19 25 1 0 0 0 0 20 30 1 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 29 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	454.07
ALogP	1.9111
MLogP	3.44
XLogP	7.149
HDA	3
HBD	0
Rotatable Bonds	10
TPSA	52.35
RO5 Violation	1