NPASS drugs

Drug Information

Drug ID:	NPD3273
Drug Name:	Butoconazole
Molecular Formula:	C19H17Cl3N2S
Canonical SMILES:	Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1
Standard InCHI:	InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
Standard InCHIKey:	SWLMUYACZKCSHZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3273

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	974
0.1-0.2	10985
0.2-0.3	13415
0.3-0.4	3960
0.4-0.5	1367
0.5-0.6	180
0.6-0.7	9
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	0.6414	NPC469308
Remote Similarity	0.6284	NPC475920
Remote Similarity	0.6263	NPC471609
Remote Similarity	0.6203	NPC317054
Remote Similarity	0.618	NPC469975
Remote Similarity	0.6158	NPC282531
Remote Similarity	0.6099	NPC477591
Remote Similarity	0.6069	NPC315348
Remote Similarity	0.6069	NPC32002
Remote Similarity	0.5911	NPC471614
Remote Similarity	0.5833	NPC114209
Remote Similarity	0.5775	NPC470203
Remote Similarity	0.5722	NPC470204
Remote Similarity	0.5707	NPC91895
Remote Similarity	0.5668	NPC300238
Remote Similarity	0.5645	NPC476464
Remote Similarity	0.5606	NPC161143

Drug Structure

NPD3273 OpenBabel08211703112D 25 27 0 0 1 0 0 0 0 0999 V2000 1.7321 -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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 3 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 0.0000 -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 3.4641 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 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 17 1 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 14 2 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 15 20 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001267
DrugBank	DB00639
ChEMBL	CHEMBL1295
IUPHAR/BPS
PharmaGKB	PA164781353
KEGG Drug	D00880
PubChem CID	47472
ChEBI	3240
CAS Number	64872-76-0

Drug Properties

Molecular Weight	410.02
ALogP	2.5723
MLogP	2.89
XLogP	6.382
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	43.12
RO5 Violation	1