NPASS drugs

Drug Information

Drug ID:	NPD7032
Drug Name:	Astemizole
Molecular Formula:	C28H31FN4O
Canonical SMILES:	COc1ccc(cc1)CCN1CCC(CC1)N=c1[nH]c2c(n1Cc1ccc(cc1)F)cccc2
Standard InCHI:	InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
Standard InCHIKey:	GXDALQBWZGODGZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7032

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	361
0.1-0.2	2511
0.2-0.3	9951
0.3-0.4	3402
0.4-0.5	11223
0.5-0.6	2971
0.6-0.7	464
0.7-0.8	7
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
Intermediate Similarity	0.7717	NPC79213
Intermediate Similarity	0.7435	NPC25897
Intermediate Similarity	0.7341	NPC315257
Intermediate Similarity	0.7245	NPC261388
Intermediate Similarity	0.7222	NPC85482
Intermediate Similarity	0.7168	NPC13397
Intermediate Similarity	0.7152	NPC237227
Remote Similarity	0.6889	NPC230942
Remote Similarity	0.6889	NPC315498
Remote Similarity	0.6828	NPC473432
Remote Similarity	0.6821	NPC198401
Remote Similarity	0.6818	NPC329747
Remote Similarity	0.6788	NPC473569
Remote Similarity	0.6732	NPC242923
Remote Similarity	0.6721	NPC24954
Remote Similarity	0.6705	NPC90844
Remote Similarity	0.6705	NPC253883
Remote Similarity	0.6705	NPC95075
Remote Similarity	0.6702	NPC285941
Remote Similarity	0.6687	NPC471306
Remote Similarity	0.6687	NPC471321
Remote Similarity	0.6684	NPC21425
Remote Similarity	0.6649	NPC477186
Remote Similarity	0.6632	NPC70092
Remote Similarity	0.6632	NPC287588
Remote Similarity	0.6629	NPC219162
Remote Similarity	0.6605	NPC187145
Remote Similarity	0.6602	NPC123976
Remote Similarity	0.6602	NPC167860
Remote Similarity	0.6601	NPC285558
Remote Similarity	0.6585	NPC217277
Remote Similarity	0.6582	NPC22476
Remote Similarity	0.658	NPC249405
Remote Similarity	0.6575	NPC292003
Remote Similarity	0.6574	NPC66777
Remote Similarity	0.6574	NPC471762
Remote Similarity	0.6567	NPC329793
Remote Similarity	0.6566	NPC280638
Remote Similarity	0.6552	NPC223427
Remote Similarity	0.6552	NPC470925
Remote Similarity	0.655	NPC100863
Remote Similarity	0.6538	NPC26850
Remote Similarity	0.6538	NPC471603
Remote Similarity	0.6538	NPC469428
Remote Similarity	0.6535	NPC232727
Remote Similarity	0.6528	NPC179704
Remote Similarity	0.6519	NPC26601
Remote Similarity	0.651	NPC190461
Remote Similarity	0.6509	NPC308906
Remote Similarity	0.6505	NPC475910
Remote Similarity	0.6502	NPC52801
Remote Similarity	0.6482	NPC230313
Remote Similarity	0.648	NPC130941
Remote Similarity	0.6471	NPC118419
Remote Similarity	0.6462	NPC276674
Remote Similarity	0.6462	NPC33902
Remote Similarity	0.6452	NPC157931
Remote Similarity	0.6452	NPC257851
Remote Similarity	0.6452	NPC70172
Remote Similarity	0.6448	NPC76079
Remote Similarity	0.6447	NPC312531
Remote Similarity	0.6443	NPC84478
Remote Similarity	0.6438	NPC160666
Remote Similarity	0.6436	NPC212163
Remote Similarity	0.6429	NPC471080
Remote Similarity	0.6429	NPC469592
Remote Similarity	0.6425	NPC144863
Remote Similarity	0.6421	NPC312872
Remote Similarity	0.6419	NPC280272
Remote Similarity	0.6417	NPC475393
Remote Similarity	0.641	NPC473007
Remote Similarity	0.6404	NPC176538
Remote Similarity	0.6404	NPC9373
Remote Similarity	0.6404	NPC315957
Remote Similarity	0.6404	NPC19872
Remote Similarity	0.64	NPC314682
Remote Similarity	0.6392	NPC314659
Remote Similarity	0.6386	NPC328267
Remote Similarity	0.6378	NPC79328
Remote Similarity	0.6374	NPC26872
Remote Similarity	0.6373	NPC295676
Remote Similarity	0.6364	NPC474915
Remote Similarity	0.6364	NPC328750
Remote Similarity	0.6364	NPC474059
Remote Similarity	0.6364	NPC213206
Remote Similarity	0.6364	NPC474904
Remote Similarity	0.6364	NPC299582
Remote Similarity	0.6364	NPC471304
Remote Similarity	0.6364	NPC188163
Remote Similarity	0.6359	NPC187022
Remote Similarity	0.6359	NPC80129
Remote Similarity	0.6359	NPC244112
Remote Similarity	0.6359	NPC93593
Remote Similarity	0.6358	NPC323948
Remote Similarity	0.6358	NPC11147
Remote Similarity	0.6355	NPC213530
Remote Similarity	0.6355	NPC193267
Remote Similarity	0.6354	NPC60538
Remote Similarity	0.6354	NPC207824
Remote Similarity	0.6354	NPC92541
Remote Similarity	0.6351	NPC473006
Remote Similarity	0.6348	NPC247298
Remote Similarity	0.6347	NPC314954
Remote Similarity	0.6346	NPC476465
Remote Similarity	0.6344	NPC177404
Remote Similarity	0.6344	NPC7393
Remote Similarity	0.634	NPC197335
Remote Similarity	0.6339	NPC30540
Remote Similarity	0.6338	NPC305984
Remote Similarity	0.6337	NPC325568
Remote Similarity	0.6331	NPC172403
Remote Similarity	0.6326	NPC323969
Remote Similarity	0.6324	NPC67904
Remote Similarity	0.6324	NPC170503
Remote Similarity	0.6324	NPC203784
Remote Similarity	0.6324	NPC126519
Remote Similarity	0.6318	NPC243626
Remote Similarity	0.6318	NPC115595
Remote Similarity	0.6313	NPC320088
Remote Similarity	0.6308	NPC473041
Remote Similarity	0.6308	NPC176127
Remote Similarity	0.6308	NPC469594
Remote Similarity	0.63	NPC473004
Remote Similarity	0.6298	NPC475959
Remote Similarity	0.6298	NPC478075
Remote Similarity	0.6294	NPC204385
Remote Similarity	0.6293	NPC111492
Remote Similarity	0.6292	NPC476567
Remote Similarity	0.6292	NPC128019
Remote Similarity	0.6292	NPC136860
Remote Similarity	0.629	NPC93653
Remote Similarity	0.6289	NPC85613
Remote Similarity	0.6289	NPC283810
Remote Similarity	0.6286	NPC193528
Remote Similarity	0.6286	NPC113369
Remote Similarity	0.6286	NPC253429
Remote Similarity	0.6284	NPC76213
Remote Similarity	0.6284	NPC277669
Remote Similarity	0.6284	NPC115588
Remote Similarity	0.6281	NPC174629
Remote Similarity	0.6281	NPC473008
Remote Similarity	0.628	NPC156728
Remote Similarity	0.628	NPC244606
Remote Similarity	0.6278	NPC245974
Remote Similarity	0.6277	NPC247251
Remote Similarity	0.6277	NPC56271
Remote Similarity	0.6275	NPC18487
Remote Similarity	0.6272	NPC228206
Remote Similarity	0.6269	NPC302001
Remote Similarity	0.6268	NPC285192
Remote Similarity	0.6263	NPC86144
Remote Similarity	0.6263	NPC304659
Remote Similarity	0.6257	NPC191863
Remote Similarity	0.6257	NPC133470
Remote Similarity	0.6257	NPC289776
Remote Similarity	0.6256	NPC206201
Remote Similarity	0.625	NPC475411
Remote Similarity	0.625	NPC92111
Remote Similarity	0.625	NPC472111
Remote Similarity	0.6244	NPC127178
Remote Similarity	0.6243	NPC16107
Remote Similarity	0.6243	NPC233650
Remote Similarity	0.6243	NPC51957
Remote Similarity	0.6243	NPC210437
Remote Similarity	0.6243	NPC476144
Remote Similarity	0.6243	NPC106295
Remote Similarity	0.6242	NPC41801
Remote Similarity	0.6239	NPC471614
Remote Similarity	0.6238	NPC469589
Remote Similarity	0.6237	NPC25084
Remote Similarity	0.6237	NPC186063
Remote Similarity	0.6237	NPC29647
Remote Similarity	0.6237	NPC247639
Remote Similarity	0.6232	NPC245816
Remote Similarity	0.6232	NPC473460
Remote Similarity	0.6232	NPC476138
Remote Similarity	0.623	NPC471604
Remote Similarity	0.623	NPC471648
Remote Similarity	0.6226	NPC264176
Remote Similarity	0.6226	NPC94157
Remote Similarity	0.6225	NPC193906
Remote Similarity	0.6225	NPC23080
Remote Similarity	0.6225	NPC72211
Remote Similarity	0.6222	NPC185838
Remote Similarity	0.6221	NPC476689
Remote Similarity	0.6221	NPC476687
Remote Similarity	0.6221	NPC476685
Remote Similarity	0.6219	NPC324149
Remote Similarity	0.6219	NPC204970
Remote Similarity	0.6216	NPC2295
Remote Similarity	0.6216	NPC477564
Remote Similarity	0.6215	NPC189724
Remote Similarity	0.6215	NPC83289
Remote Similarity	0.6215	NPC152768
Remote Similarity	0.6215	NPC148183
Remote Similarity	0.6215	NPC212850
Remote Similarity	0.6214	NPC267423
Remote Similarity	0.6211	NPC209377
Remote Similarity	0.6211	NPC134858
Remote Similarity	0.621	NPC21638

Drug Structure

NPD7032 OpenBabel08211711352D 35 39 0 0 0 0 0 0 0 0999 V2000 7.8988 4.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 4.5817 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 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 7.8988 3.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 26 2 0 0 0 0 5 27 2 0 0 0 0 6 10 1 0 0 0 0 6 22 2 0 0 0 0 7 11 2 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 21 2 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 32 1 0 0 0 0 18 32 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 33 1 0 0 0 0 28 30 2 3 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000326
DrugBank	DB00637
ChEMBL	CHEMBL296419
IUPHAR/BPS	2603
PharmaGKB	PA448498
KEGG Drug	D00234
PubChem CID	2247
ChEBI	2896
CAS Number	68844-77-9

Drug Properties

Molecular Weight	458.25
ALogP	-0.4649
MLogP	3.88
XLogP	7.518
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	40.1
RO5 Violation	1