NPASS drugs

Drug Information

Drug ID:	NPD7060
Drug Name:	Buclizine
Molecular Formula:	C28H33ClN2
Canonical SMILES:	Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
Standard InCHI:	InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
Standard InCHIKey:	MOYGZHXDRJNJEP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7060

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	462
0.1-0.2	2336
0.2-0.3	9608
0.3-0.4	13888
0.4-0.5	3909
0.5-0.6	637
0.6-0.7	43
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	0.7757	NPC470926
Intermediate Similarity	0.7611	NPC239854
Intermediate Similarity	0.7565	NPC474695
Intermediate Similarity	0.7339	NPC320656
Intermediate Similarity	0.7232	NPC329430
Intermediate Similarity	0.7069	NPC474582
Intermediate Similarity	0.7009	NPC104070
Remote Similarity	0.6912	NPC313352
Remote Similarity	0.6884	NPC316906
Remote Similarity	0.6864	NPC291610
Remote Similarity	0.6803	NPC77294
Remote Similarity	0.6697	NPC119677
Remote Similarity	0.6667	NPC231986
Remote Similarity	0.6667	NPC271642
Remote Similarity	0.6667	NPC471310
Remote Similarity	0.6636	NPC169016
Remote Similarity	0.6571	NPC98976
Remote Similarity	0.6557	NPC473418
Remote Similarity	0.6538	NPC264580
Remote Similarity	0.6518	NPC258046
Remote Similarity	0.6515	NPC475915
Remote Similarity	0.6484	NPC246904
Remote Similarity	0.646	NPC60408
Remote Similarity	0.6444	NPC79698
Remote Similarity	0.641	NPC322040
Remote Similarity	0.6389	NPC315348
Remote Similarity	0.6389	NPC32002
Remote Similarity	0.635	NPC478079
Remote Similarity	0.6308	NPC473573
Remote Similarity	0.629	NPC474559
Remote Similarity	0.6277	NPC252794
Remote Similarity	0.6269	NPC314192
Remote Similarity	0.6239	NPC12857
Remote Similarity	0.6224	NPC325599
Remote Similarity	0.6214	NPC126458
Remote Similarity	0.617	NPC473962
Remote Similarity	0.616	NPC167336
Remote Similarity	0.6147	NPC290638
Remote Similarity	0.6147	NPC325662
Remote Similarity	0.6147	NPC98269
Remote Similarity	0.6115	NPC469949
Remote Similarity	0.6107	NPC471318
Remote Similarity	0.609	NPC192209
Remote Similarity	0.609	NPC313449
Remote Similarity	0.6053	NPC133162
Remote Similarity	0.6036	NPC159661
Remote Similarity	0.6033	NPC471320
Remote Similarity	0.6033	NPC471319
Remote Similarity	0.6	NPC3190
Remote Similarity	0.6	NPC249018
Remote Similarity	0.5982	NPC315216
Remote Similarity	0.5969	NPC292758
Remote Similarity	0.5969	NPC65855
Remote Similarity	0.5963	NPC276699
Remote Similarity	0.596	NPC469735
Remote Similarity	0.595	NPC108339
Remote Similarity	0.5944	NPC53044
Remote Similarity	0.5921	NPC469740
Remote Similarity	0.5915	NPC9856
Remote Similarity	0.5909	NPC296163
Remote Similarity	0.5909	NPC187036
Remote Similarity	0.5909	NPC139658
Remote Similarity	0.5897	NPC17497
Remote Similarity	0.5897	NPC305602
Remote Similarity	0.5874	NPC126859
Remote Similarity	0.5874	NPC259665
Remote Similarity	0.5874	NPC89769
Remote Similarity	0.5872	NPC113000
Remote Similarity	0.5872	NPC112609
Remote Similarity	0.5872	NPC122327
Remote Similarity	0.587	NPC109151
Remote Similarity	0.5868	NPC469330
Remote Similarity	0.5865	NPC113099
Remote Similarity	0.5845	NPC40488
Remote Similarity	0.5839	NPC317564
Remote Similarity	0.5828	NPC20144
Remote Similarity	0.5827	NPC469974
Remote Similarity	0.5818	NPC307195
Remote Similarity	0.5814	NPC434
Remote Similarity	0.5814	NPC79618
Remote Similarity	0.581	NPC178527
Remote Similarity	0.5806	NPC206592
Remote Similarity	0.5806	NPC66936
Remote Similarity	0.5804	NPC245896
Remote Similarity	0.5804	NPC473417
Remote Similarity	0.5804	NPC66270
Remote Similarity	0.5804	NPC124802
Remote Similarity	0.5793	NPC313663
Remote Similarity	0.5778	NPC470544
Remote Similarity	0.5778	NPC313673
Remote Similarity	0.5775	NPC145754
Remote Similarity	0.5769	NPC302790
Remote Similarity	0.5763	NPC473031
Remote Similarity	0.5759	NPC476464
Remote Similarity	0.5755	NPC267443
Remote Similarity	0.575	NPC121872
Remote Similarity	0.575	NPC191444
Remote Similarity	0.575	NPC141139
Remote Similarity	0.575	NPC74936
Remote Similarity	0.575	NPC159178
Remote Similarity	0.575	NPC209764
Remote Similarity	0.575	NPC78041
Remote Similarity	0.575	NPC471307
Remote Similarity	0.5741	NPC219246
Remote Similarity	0.5735	NPC470545
Remote Similarity	0.5734	NPC8305
Remote Similarity	0.5734	NPC268763
Remote Similarity	0.5734	NPC66177
Remote Similarity	0.5733	NPC186284
Remote Similarity	0.5733	NPC22082
Remote Similarity	0.5727	NPC299134
Remote Similarity	0.5727	NPC258492
Remote Similarity	0.5727	NPC96835
Remote Similarity	0.5726	NPC311242
Remote Similarity	0.5714	NPC30445
Remote Similarity	0.5714	NPC12429
Remote Similarity	0.5704	NPC288232
Remote Similarity	0.5702	NPC50063
Remote Similarity	0.5695	NPC470925
Remote Similarity	0.5693	NPC470546
Remote Similarity	0.5693	NPC220698
Remote Similarity	0.569	NPC474088
Remote Similarity	0.5687	NPC477591
Remote Similarity	0.5686	NPC116519
Remote Similarity	0.5678	NPC203076
Remote Similarity	0.5677	NPC109787
Remote Similarity	0.5677	NPC90844
Remote Similarity	0.5677	NPC144863
Remote Similarity	0.5677	NPC253883
Remote Similarity	0.5677	NPC95075
Remote Similarity	0.5667	NPC176858
Remote Similarity	0.5667	NPC243162
Remote Similarity	0.5667	NPC130251
Remote Similarity	0.5667	NPC470877
Remote Similarity	0.5656	NPC473661
Remote Similarity	0.5646	NPC325568
Remote Similarity	0.5636	NPC116961
Remote Similarity	0.5636	NPC244738
Remote Similarity	0.5636	NPC54269
Remote Similarity	0.5625	NPC111428
Remote Similarity	0.5625	NPC222029
Remote Similarity	0.5625	NPC473322
Remote Similarity	0.5612	NPC316582
Remote Similarity	0.561	NPC471309
Remote Similarity	0.5606	NPC158854
Remote Similarity	0.5605	NPC219162
Remote Similarity	0.5605	NPC92541
Remote Similarity	0.56	NPC314102
Remote Similarity	0.56	NPC251722

Drug Structure

NPD7060 OpenBabel08211711362D 31 34 0 0 1 0 0 0 0 0999 V2000 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 1.3660 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 2.5981 0.5000 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -0.8660 -1.5000 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 -0.0000 -1.0000 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 -3.4641 -1.0000 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 0.8660 1.5000 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 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 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 0.8660 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 22 2 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 24 2 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 25 2 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001076
DrugBank	DB00354
ChEMBL	CHEMBL1201271
IUPHAR/BPS	7134
PharmaGKB	PA164748223
KEGG Drug
PubChem CID	6729
ChEBI	3205
CAS Number	82-95-1

Drug Properties

Molecular Weight	432.23
ALogP	2.3345
MLogP	4.21
XLogP	9.936
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	6.48
RO5 Violation	1