NPASS drugs

Drug Information

Drug ID:	NPD6730
Drug Name:	embeconazole
Molecular Formula:	C27H25F3N4O3S
Canonical SMILES:	N#Cc1ccc(c(c1)F)/C=C/C=C/[C@@H]1OC[C@H](CO1)S[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
Standard InCHI:	InChI=1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35H,13-15H2,1H3/b4-2+,5-3+/t18-,22-,26-,27-/m1/s1
Standard InCHIKey:	XSRKBFUVSRRJDX-GGZJQHSXSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6730

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	203
0.1-0.2	1225
0.2-0.3	6790
0.3-0.4	11586
0.4-0.5	10888
0.5-0.6	196
0.6-0.7	2
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	0.6529	NPC52764
Remote Similarity	0.6105	NPC316896
Remote Similarity	0.5615	NPC477557

Drug Structure

NPD6730 OpenBabel08211710072D 39 42 0 0 1 0 0 0 0 0999 V2000 0.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3923 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0000 5.1962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 5.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 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 -0.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 20 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 19 2 0 0 0 0 10 24 1 0 0 0 0 11 21 2 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 31 3 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 34 1 0 0 0 0 16 32 1 0 0 0 0 16 33 2 0 0 0 0 17 32 2 0 0 0 0 17 34 1 0 0 0 0 18 1 1 1 0 0 0 18 27 1 0 0 0 0 18 38 1 0 0 0 0 20 24 2 0 0 0 0 21 28 1 0 0 0 0 22 38 1 1 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 5 1 6 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 15 1 6 0 0 0 27 35 1 0 0 0 0 33 34 1 0 0 0 0 35 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016424
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	542.16
ALogP	2.0773
MLogP	3.22
XLogP	4.869
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	118.49
RO5 Violation	0