NPASS drugs

Drug Information

Drug ID:	NPD2068
Drug Name:	Brompheniramine Maleate
Molecular Formula:	C16H19BrN2.C4H4O4
Canonical SMILES:	CN(CCC(c1ccccn1)c1ccc(cc1)Br)C.OC(=O)/C=CC(=O)O
Standard InCHI:	InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InCHIKey:	SRGKFVAASLQVBO-BTJKTKAUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2068

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	668
0.1-0.2	7000
0.2-0.3	14414
0.3-0.4	4995
0.4-0.5	1774
0.5-0.6	1309
0.6-0.7	525
0.7-0.8	182
0.8-0.85	22
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC316811
Intermediate Similarity	0.8451	NPC32002
Intermediate Similarity	0.8451	NPC315348
Intermediate Similarity	0.844	NPC314102
Intermediate Similarity	0.844	NPC251722
Intermediate Similarity	0.8333	NPC91958
Intermediate Similarity	0.8322	NPC141926
Intermediate Similarity	0.8269	NPC82331
Intermediate Similarity	0.8258	NPC471402
Intermediate Similarity	0.8258	NPC240136
Intermediate Similarity	0.8258	NPC297486
Intermediate Similarity	0.8228	NPC474958
Intermediate Similarity	0.8162	NPC46358
Intermediate Similarity	0.8146	NPC34844
Intermediate Similarity	0.8129	NPC274229
Intermediate Similarity	0.8102	NPC476322
Intermediate Similarity	0.8088	NPC329825
Intermediate Similarity	0.806	NPC143603
Intermediate Similarity	0.8056	NPC150259
Intermediate Similarity	0.8029	NPC290094
Intermediate Similarity	0.8015	NPC265605
Intermediate Similarity	0.8015	NPC182570
Intermediate Similarity	0.8015	NPC48564
Intermediate Similarity	0.7987	NPC477611
Intermediate Similarity	0.7958	NPC256893
Intermediate Similarity	0.7949	NPC149265
Intermediate Similarity	0.7898	NPC2165
Intermediate Similarity	0.7898	NPC17751
Intermediate Similarity	0.7895	NPC470233
Intermediate Similarity	0.7887	NPC69914
Intermediate Similarity	0.7887	NPC282398
Intermediate Similarity	0.7881	NPC2272
Intermediate Similarity	0.7863	NPC27802
Intermediate Similarity	0.7857	NPC202957
Intermediate Similarity	0.7857	NPC169625
Intermediate Similarity	0.7829	NPC40070
Intermediate Similarity	0.7823	NPC73767
Intermediate Similarity	0.7817	NPC475105
Intermediate Similarity	0.7817	NPC476131
Intermediate Similarity	0.7817	NPC475090
Intermediate Similarity	0.7817	NPC329896
Intermediate Similarity	0.7815	NPC470111
Intermediate Similarity	0.7805	NPC307191
Intermediate Similarity	0.7786	NPC166424
Intermediate Similarity	0.7786	NPC245244
Intermediate Similarity	0.7786	NPC146373
Intermediate Similarity	0.777	NPC469779
Intermediate Similarity	0.777	NPC469783
Intermediate Similarity	0.777	NPC469768
Intermediate Similarity	0.777	NPC469784
Intermediate Similarity	0.777	NPC469780
Intermediate Similarity	0.777	NPC469761
Intermediate Similarity	0.777	NPC469767
Intermediate Similarity	0.7756	NPC6436
Intermediate Similarity	0.7755	NPC169433
Intermediate Similarity	0.775	NPC97343
Intermediate Similarity	0.7748	NPC316069
Intermediate Similarity	0.7746	NPC89490
Intermediate Similarity	0.7721	NPC81561
Intermediate Similarity	0.7718	NPC469766
Intermediate Similarity	0.7711	NPC108011
Intermediate Similarity	0.7708	NPC101165
Intermediate Similarity	0.7703	NPC110126
Intermediate Similarity	0.7692	NPC231536
Intermediate Similarity	0.7687	NPC84911
Intermediate Similarity	0.7673	NPC195507
Intermediate Similarity	0.7673	NPC280864
Intermediate Similarity	0.7647	NPC476566
Intermediate Similarity	0.7647	NPC148140
Intermediate Similarity	0.7643	NPC56765
Intermediate Similarity	0.7634	NPC231655
Intermediate Similarity	0.7634	NPC76540
Intermediate Similarity	0.7619	NPC29886
Intermediate Similarity	0.7619	NPC96102
Intermediate Similarity	0.7619	NPC261195
Intermediate Similarity	0.7597	NPC53947
Intermediate Similarity	0.7589	NPC27740
Intermediate Similarity	0.7584	NPC104483
Intermediate Similarity	0.7582	NPC201380
Intermediate Similarity	0.7582	NPC179787
Intermediate Similarity	0.758	NPC129721
Intermediate Similarity	0.7568	NPC105127
Intermediate Similarity	0.7566	NPC86288
Intermediate Similarity	0.7561	NPC121903
Intermediate Similarity	0.7552	NPC471313
Intermediate Similarity	0.7552	NPC471311
Intermediate Similarity	0.755	NPC20144
Intermediate Similarity	0.7533	NPC59084
Intermediate Similarity	0.7532	NPC321911
Intermediate Similarity	0.7516	NPC51054
Intermediate Similarity	0.7516	NPC63545
Intermediate Similarity	0.75	NPC280297
Intermediate Similarity	0.75	NPC247987
Intermediate Similarity	0.75	NPC90723
Intermediate Similarity	0.7483	NPC473868
Intermediate Similarity	0.7483	NPC63157
Intermediate Similarity	0.7468	NPC469811
Intermediate Similarity	0.7451	NPC314372
Intermediate Similarity	0.7434	NPC190296
Intermediate Similarity	0.7432	NPC198988
Intermediate Similarity	0.7429	NPC215519
Intermediate Similarity	0.7421	NPC206819
Intermediate Similarity	0.7421	NPC318065
Intermediate Similarity	0.7417	NPC279081
Intermediate Similarity	0.7417	NPC2949
Intermediate Similarity	0.741	NPC162689
Intermediate Similarity	0.741	NPC54102
Intermediate Similarity	0.7407	NPC478183
Intermediate Similarity	0.7405	NPC476464
Intermediate Similarity	0.7403	NPC288838
Intermediate Similarity	0.7391	NPC478182
Intermediate Similarity	0.7389	NPC325903
Intermediate Similarity	0.7372	NPC105818
Intermediate Similarity	0.7372	NPC24678
Intermediate Similarity	0.7365	NPC233050
Intermediate Similarity	0.7365	NPC276540
Intermediate Similarity	0.7358	NPC286427
Intermediate Similarity	0.7355	NPC477974
Intermediate Similarity	0.7353	NPC235843
Intermediate Similarity	0.7347	NPC82295
Intermediate Similarity	0.7347	NPC471322
Intermediate Similarity	0.7343	NPC122718
Intermediate Similarity	0.7338	NPC285731
Intermediate Similarity	0.7312	NPC477591
Intermediate Similarity	0.7312	NPC41257
Intermediate Similarity	0.7303	NPC230002
Intermediate Similarity	0.729	NPC143872
Intermediate Similarity	0.7278	NPC73952
Intermediate Similarity	0.7278	NPC469786
Intermediate Similarity	0.7278	NPC259644
Intermediate Similarity	0.7278	NPC469765
Intermediate Similarity	0.7278	NPC200214
Intermediate Similarity	0.7278	NPC275292
Intermediate Similarity	0.7278	NPC138842
Intermediate Similarity	0.7278	NPC25008
Intermediate Similarity	0.7278	NPC469760
Intermediate Similarity	0.7278	NPC469763
Intermediate Similarity	0.7278	NPC243381
Intermediate Similarity	0.7267	NPC215584
Intermediate Similarity	0.7267	NPC44773
Intermediate Similarity	0.7267	NPC325252
Intermediate Similarity	0.725	NPC236711
Intermediate Similarity	0.725	NPC216643
Intermediate Similarity	0.7247	NPC237414
Intermediate Similarity	0.7244	NPC21605
Intermediate Similarity	0.7244	NPC471957
Intermediate Similarity	0.7237	NPC88097
Intermediate Similarity	0.7233	NPC75540
Intermediate Similarity	0.7233	NPC211572
Intermediate Similarity	0.7233	NPC80597
Intermediate Similarity	0.7233	NPC70922
Intermediate Similarity	0.7233	NPC212376
Intermediate Similarity	0.723	NPC324611
Intermediate Similarity	0.7229	NPC288074
Intermediate Similarity	0.7226	NPC159856
Intermediate Similarity	0.7222	NPC470203
Intermediate Similarity	0.7219	NPC65408
Intermediate Similarity	0.7212	NPC116961
Intermediate Similarity	0.7205	NPC293487
Intermediate Similarity	0.72	NPC477166
Intermediate Similarity	0.72	NPC477167
Intermediate Similarity	0.72	NPC304187
Intermediate Similarity	0.72	NPC473342
Intermediate Similarity	0.7195	NPC109447
Intermediate Similarity	0.7176	NPC83987
Intermediate Similarity	0.717	NPC232798
Intermediate Similarity	0.7169	NPC201634
Intermediate Similarity	0.7162	NPC22079
Intermediate Similarity	0.716	NPC470204
Intermediate Similarity	0.7152	NPC33421
Intermediate Similarity	0.7143	NPC167635
Intermediate Similarity	0.7143	NPC476454
Intermediate Similarity	0.7143	NPC280852
Intermediate Similarity	0.7143	NPC193740
Intermediate Similarity	0.7108	NPC194411
Intermediate Similarity	0.7107	NPC470823
Intermediate Similarity	0.7105	NPC471312
Intermediate Similarity	0.7099	NPC80681
Intermediate Similarity	0.7099	NPC135141
Intermediate Similarity	0.7099	NPC92796
Intermediate Similarity	0.7097	NPC477977
Intermediate Similarity	0.7091	NPC474561
Intermediate Similarity	0.7091	NPC49954
Intermediate Similarity	0.7081	NPC469785
Intermediate Similarity	0.7075	NPC278451
Intermediate Similarity	0.7073	NPC478184
Intermediate Similarity	0.7073	NPC317105
Intermediate Similarity	0.7062	NPC188821
Intermediate Similarity	0.7062	NPC474180
Intermediate Similarity	0.7055	NPC122141
Intermediate Similarity	0.7041	NPC203754
Intermediate Similarity	0.7041	NPC150048
Intermediate Similarity	0.7037	NPC469762
Intermediate Similarity	0.7024	NPC64055
Intermediate Similarity	0.7023	NPC213774
Intermediate Similarity	0.7019	NPC476219
Intermediate Similarity	0.7019	NPC476297
Intermediate Similarity	0.7012	NPC225018
Intermediate Similarity	0.7012	NPC478185
Intermediate Similarity	0.7007	NPC476140

Drug Structure

NPD2068 OpenBabel08211701392D 29 29 0 0 1 0 0 0 0 0999 V2000 3.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 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	318.07
ALogP	0.7959
MLogP	2.89
XLogP	4.626
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	16.13
RO5 Violation	0