NPASS drugs

Drug Information

Drug ID:	NPD4870
Drug Name:	Deltamethrin
Molecular Formula:	C22H19Br2NO3
Canonical SMILES:	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Br)Br
Standard InCHI:	InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1
Standard InCHIKey:	OWZREIFADZCYQD-NSHGMRRFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4870

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	167
0.1-0.2	1085
0.2-0.3	2192
0.3-0.4	7020
0.4-0.5	6793
0.5-0.6	6548
0.6-0.7	6921
0.7-0.8	162
0.8-0.85	0
0.85-0.9	2
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8952	NPC234956
High Similarity	0.8605	NPC320287
Intermediate Similarity	0.7704	NPC476332
Intermediate Similarity	0.7704	NPC473464
Intermediate Similarity	0.7687	NPC322569
Intermediate Similarity	0.7664	NPC170749
Intermediate Similarity	0.7647	NPC279379
Intermediate Similarity	0.7554	NPC223807
Intermediate Similarity	0.754	NPC473855
Intermediate Similarity	0.7538	NPC280760

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Drug Structure

NPD4870 OpenBabel08211706322D 28 30 0 0 1 0 0 0 0 0999 V2000 1.0000 -0.0000 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 -8.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8660 -0.5000 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 0.3660 3.3660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 1.8660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 13 25 3 0 0 0 0 14 18 1 0 0 0 0 15 27 1 0 0 0 0 16 27 1 0 0 0 0 17 12 1 6 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 13 1 1 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 21 26 2 0 0 0 0 21 28 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	502.97
ALogP	1.9373
MLogP	3.22
XLogP	7.261
HDA	3
HBD	0
Rotatable Bonds	11
TPSA	59.32
RO5 Violation	1