NPASS drugs

Drug Information

Drug ID:	NPD3972
Drug Name:	Avobenzone
Molecular Formula:	C20H22O3
Canonical SMILES:	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C
Standard InCHI:	InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
Standard InCHIKey:	XNEFYCZVKIDDMS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3972

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	244
0.1-0.2	1253
0.2-0.3	2254
0.3-0.4	5968
0.4-0.5	7305
0.5-0.6	3201
0.6-0.7	7664
0.7-0.8	2866
0.8-0.85	123
0.85-0.9	11
0.9-0.95	1
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	0.9478	NPC469954
High Similarity	0.8957	NPC23332
High Similarity	0.887	NPC183648
High Similarity	0.8819	NPC164295
High Similarity	0.8819	NPC239134
High Similarity	0.875	NPC183103
High Similarity	0.872	NPC474737
High Similarity	0.872	NPC177925
High Similarity	0.871	NPC56332
High Similarity	0.8651	NPC428300

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Drug Structure

NPD3972 OpenBabel08211704332D 23 24 0 0 0 0 0 0 0 0999 V2000 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 0.5000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 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 -0.0000 -1.0000 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 3.4641 -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 1.7321 -1.0000 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 0.0000 -0.0000 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 2.5981 -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 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 14 2 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09495
ChEMBL	CHEMBL1200522
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	134751
CAS Number	70356-09-1

Drug Properties

Molecular Weight	310.16
ALogP	1.0116
MLogP	3.33
XLogP	6.652
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	43.37
RO5 Violation	1