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

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
High Similarity	0.8583	NPC19290
High Similarity	0.8571	NPC474264
Intermediate Similarity	0.8485	NPC471670
Intermediate Similarity	0.8475	NPC57879
Intermediate Similarity	0.845	NPC245395
Intermediate Similarity	0.8421	NPC186647
Intermediate Similarity	0.8409	NPC95485
Intermediate Similarity	0.8409	NPC89504
Intermediate Similarity	0.8409	NPC88065
Intermediate Similarity	0.8397	NPC470406
Intermediate Similarity	0.8385	NPC125153
Intermediate Similarity	0.8372	NPC211120
Intermediate Similarity	0.8358	NPC23870
Intermediate Similarity	0.8348	NPC38209
Intermediate Similarity	0.8347	NPC220540
Intermediate Similarity	0.8333	NPC474691
Intermediate Similarity	0.8321	NPC309717
Intermediate Similarity	0.8321	NPC189106
Intermediate Similarity	0.8321	NPC474340
Intermediate Similarity	0.8321	NPC66384
Intermediate Similarity	0.8321	NPC128348
Intermediate Similarity	0.8321	NPC112192
Intermediate Similarity	0.8321	NPC164236
Intermediate Similarity	0.8295	NPC2596
Intermediate Similarity	0.8293	NPC171023
Intermediate Similarity	0.8284	NPC290601
Intermediate Similarity	0.8279	NPC470860
Intermediate Similarity	0.8268	NPC75432
Intermediate Similarity	0.8268	NPC30216
Intermediate Similarity	0.8264	NPC252004
Intermediate Similarity	0.8261	NPC298224
Intermediate Similarity	0.8244	NPC301717
Intermediate Similarity	0.824	NPC225245
Intermediate Similarity	0.8226	NPC201284
Intermediate Similarity	0.8203	NPC470858
Intermediate Similarity	0.8203	NPC2771
Intermediate Similarity	0.8197	NPC322197
Intermediate Similarity	0.8195	NPC27643
Intermediate Similarity	0.8195	NPC223354
Intermediate Similarity	0.8189	NPC11799
Intermediate Similarity	0.8189	NPC141252
Intermediate Similarity	0.8175	NPC11056
Intermediate Similarity	0.8168	NPC247779
Intermediate Similarity	0.8162	NPC470407
Intermediate Similarity	0.8154	NPC125887
Intermediate Similarity	0.8154	NPC475017
Intermediate Similarity	0.8148	NPC24394
Intermediate Similarity	0.8148	NPC213603
Intermediate Similarity	0.8134	NPC22644
Intermediate Similarity	0.8134	NPC286336
Intermediate Similarity	0.812	NPC182428
Intermediate Similarity	0.8106	NPC279596
Intermediate Similarity	0.8102	NPC109232
Intermediate Similarity	0.8092	NPC57552
Intermediate Similarity	0.8088	NPC470962
Intermediate Similarity	0.8083	NPC116842
Intermediate Similarity	0.808	NPC61779
Intermediate Similarity	0.808	NPC35744
Intermediate Similarity	0.808	NPC54243
Intermediate Similarity	0.8077	NPC37512
Intermediate Similarity	0.8077	NPC293387
Intermediate Similarity	0.8074	NPC131039
Intermediate Similarity	0.8065	NPC45104
Intermediate Similarity	0.8062	NPC65041
Intermediate Similarity	0.806	NPC312318
Intermediate Similarity	0.806	NPC139813
Intermediate Similarity	0.806	NPC28753
Intermediate Similarity	0.806	NPC263670
Intermediate Similarity	0.806	NPC192304
Intermediate Similarity	0.806	NPC472365
Intermediate Similarity	0.806	NPC18877
Intermediate Similarity	0.806	NPC242294
Intermediate Similarity	0.806	NPC294593
Intermediate Similarity	0.806	NPC175098
Intermediate Similarity	0.806	NPC82225
Intermediate Similarity	0.806	NPC188646
Intermediate Similarity	0.806	NPC292998
Intermediate Similarity	0.806	NPC56031
Intermediate Similarity	0.806	NPC337373
Intermediate Similarity	0.806	NPC159623
Intermediate Similarity	0.806	NPC20560
Intermediate Similarity	0.806	NPC144051
Intermediate Similarity	0.806	NPC204960
Intermediate Similarity	0.8051	NPC1065
Intermediate Similarity	0.8047	NPC473942
Intermediate Similarity	0.8045	NPC308037
Intermediate Similarity	0.8045	NPC64359
Intermediate Similarity	0.8045	NPC313618
Intermediate Similarity	0.8045	NPC153453
Intermediate Similarity	0.8045	NPC262359
Intermediate Similarity	0.8045	NPC284424
Intermediate Similarity	0.8043	NPC171094
Intermediate Similarity	0.8033	NPC279916
Intermediate Similarity	0.8031	NPC314329
Intermediate Similarity	0.803	NPC282230
Intermediate Similarity	0.803	NPC66905
Intermediate Similarity	0.803	NPC183348
Intermediate Similarity	0.8029	NPC223336
Intermediate Similarity	0.8029	NPC472368
Intermediate Similarity	0.8016	NPC168050
Intermediate Similarity	0.8016	NPC246214
Intermediate Similarity	0.8016	NPC470092
Intermediate Similarity	0.8015	NPC1486
Intermediate Similarity	0.8015	NPC477244
Intermediate Similarity	0.8015	NPC472367
Intermediate Similarity	0.8015	NPC477242
Intermediate Similarity	0.8015	NPC168105
Intermediate Similarity	0.8015	NPC249606
Intermediate Similarity	0.8015	NPC274109
Intermediate Similarity	0.8015	NPC12165
Intermediate Similarity	0.8015	NPC150399
Intermediate Similarity	0.8015	NPC477243
Intermediate Similarity	0.8015	NPC186838
Intermediate Similarity	0.8015	NPC41461
Intermediate Similarity	0.8015	NPC254741
Intermediate Similarity	0.8015	NPC98115
Intermediate Similarity	0.8015	NPC25287
Intermediate Similarity	0.8015	NPC66349
Intermediate Similarity	0.8015	NPC476333
Intermediate Similarity	0.8	NPC125269
Intermediate Similarity	0.8	NPC95172
Intermediate Similarity	0.8	NPC32298
Intermediate Similarity	0.8	NPC237868
Intermediate Similarity	0.8	NPC472836
Intermediate Similarity	0.8	NPC249435
Intermediate Similarity	0.7986	NPC201297
Intermediate Similarity	0.7986	NPC192597
Intermediate Similarity	0.7986	NPC141817
Intermediate Similarity	0.7986	NPC137920
Intermediate Similarity	0.7986	NPC86455
Intermediate Similarity	0.7986	NPC229218
Intermediate Similarity	0.7986	NPC169214
Intermediate Similarity	0.7986	NPC176030
Intermediate Similarity	0.7986	NPC125134
Intermediate Similarity	0.7985	NPC101294
Intermediate Similarity	0.7985	NPC473655
Intermediate Similarity	0.7985	NPC87231
Intermediate Similarity	0.7985	NPC129132
Intermediate Similarity	0.7985	NPC205468
Intermediate Similarity	0.7985	NPC257756
Intermediate Similarity	0.7985	NPC212631
Intermediate Similarity	0.7984	NPC107846
Intermediate Similarity	0.7984	NPC221798
Intermediate Similarity	0.7971	NPC28398
Intermediate Similarity	0.7971	NPC472366
Intermediate Similarity	0.797	NPC15083
Intermediate Similarity	0.797	NPC470976
Intermediate Similarity	0.797	NPC470977
Intermediate Similarity	0.797	NPC196979
Intermediate Similarity	0.7956	NPC472419
Intermediate Similarity	0.7956	NPC317119
Intermediate Similarity	0.7956	NPC153979
Intermediate Similarity	0.7956	NPC62735
Intermediate Similarity	0.7955	NPC304622
Intermediate Similarity	0.7955	NPC170546
Intermediate Similarity	0.7955	NPC66246
Intermediate Similarity	0.7943	NPC49282
Intermediate Similarity	0.7943	NPC476055
Intermediate Similarity	0.7941	NPC156092
Intermediate Similarity	0.7941	NPC13575
Intermediate Similarity	0.7941	NPC99854
Intermediate Similarity	0.7939	NPC121104
Intermediate Similarity	0.7937	NPC137710
Intermediate Similarity	0.7937	NPC264976
Intermediate Similarity	0.7929	NPC53016
Intermediate Similarity	0.7929	NPC167663
Intermediate Similarity	0.7926	NPC1249
Intermediate Similarity	0.7926	NPC311339
Intermediate Similarity	0.7923	NPC165556
Intermediate Similarity	0.792	NPC185738
Intermediate Similarity	0.7917	NPC17525
Intermediate Similarity	0.7914	NPC265178
Intermediate Similarity	0.7913	NPC175298
Intermediate Similarity	0.791	NPC186097
Intermediate Similarity	0.791	NPC475009
Intermediate Similarity	0.791	NPC475008
Intermediate Similarity	0.791	NPC278556
Intermediate Similarity	0.791	NPC312560
Intermediate Similarity	0.7907	NPC182646
Intermediate Similarity	0.7903	NPC226093
Intermediate Similarity	0.7899	NPC124269
Intermediate Similarity	0.7899	NPC21350
Intermediate Similarity	0.7895	NPC470725
Intermediate Similarity	0.7887	NPC281398
Intermediate Similarity	0.7886	NPC196075
Intermediate Similarity	0.7886	NPC109241
Intermediate Similarity	0.7886	NPC53953
Intermediate Similarity	0.7883	NPC240593
Intermediate Similarity	0.7883	NPC473391
Intermediate Similarity	0.7883	NPC161196

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