NPASS drugs

Drug Information

Drug ID:	NPD960
Drug Name:	Fluconazole
Molecular Formula:	C13H12F2N6O
Canonical SMILES:	Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O
Standard InCHI:	InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
Standard InCHIKey:	RFHAOTPXVQNOHP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD960

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	258
0.1-0.2	2082
0.2-0.3	9952
0.3-0.4	12041
0.4-0.5	6154
0.5-0.6	400
0.6-0.7	3
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 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
Remote Similarity	0.6824	NPC52764
Remote Similarity	0.6159	NPC326232
Remote Similarity	0.6013	NPC273830
Remote Similarity	0.5957	NPC228400
Remote Similarity	0.5957	NPC214200
Remote Similarity	0.5915	NPC327226
Remote Similarity	0.5833	NPC226778
Remote Similarity	0.5833	NPC150254
Remote Similarity	0.5833	NPC147000
Remote Similarity	0.5833	NPC304761
Remote Similarity	0.5787	NPC475998
Remote Similarity	0.5767	NPC267237
Remote Similarity	0.5714	NPC215351
Remote Similarity	0.5714	NPC226662
Remote Similarity	0.5714	NPC20142
Remote Similarity	0.569	NPC469975
Remote Similarity	0.5685	NPC211551
Remote Similarity	0.5684	NPC254762
Remote Similarity	0.5665	NPC282531
Remote Similarity	0.5659	NPC164664
Remote Similarity	0.5657	NPC54537
Remote Similarity	0.5654	NPC472289
Remote Similarity	0.5634	NPC33168
Remote Similarity	0.5629	NPC214988
Remote Similarity	0.5625	NPC155847
Remote Similarity	0.5625	NPC289381
Remote Similarity	0.5604	NPC62995

Drug Structure

NPD960 OpenBabel08201723592D 23 25 0 0 0 0 0 0 0 0999 V2000 4.0981 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 3.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 3.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 2.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000628
DrugBank	DB00196
ChEMBL	CHEMBL106
IUPHAR/BPS
PharmaGKB	PA449653
KEGG Drug	D00322
PubChem CID	3365
ChEBI	46081
CAS Number	86386-73-4

Drug Properties

Molecular Weight	306.10
ALogP	0.2638
MLogP	1.9
XLogP	0.767
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	81.65
RO5 Violation	0