NPASS drugs

Drug Information

Drug ID:	NPD5020
Drug Name:	Acrivastine
Molecular Formula:	C22H24N2O2
Canonical SMILES:	OC(=O)/C=C/c1cccc(n1)/C(=C/CN1CCCC1)/c1ccc(cc1)C
Standard InCHI:	InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+
Standard InCHIKey:	PWACSDKDOHSSQD-IUTFFREVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5020

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	142
0.1-0.2	1780
0.2-0.3	8423
0.3-0.4	13229
0.4-0.5	4117
0.5-0.6	1833
0.6-0.7	1142
0.7-0.8	224
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	0.7972	NPC256893
Intermediate Similarity	0.7905	NPC238499
Intermediate Similarity	0.7838	NPC104483
Intermediate Similarity	0.7831	NPC470003
Intermediate Similarity	0.7778	NPC37548
Intermediate Similarity	0.7748	NPC242556
Intermediate Similarity	0.7744	NPC28848
Intermediate Similarity	0.7744	NPC14325
Intermediate Similarity	0.7697	NPC470440
Intermediate Similarity	0.7664	NPC476566
Intermediate Similarity	0.7662	NPC187951
Intermediate Similarity	0.7647	NPC478186
Intermediate Similarity	0.7625	NPC478182
Intermediate Similarity	0.7616	NPC277157
Intermediate Similarity	0.7613	NPC24678
Intermediate Similarity	0.7613	NPC105818
Intermediate Similarity	0.7609	NPC81561
Intermediate Similarity	0.758	NPC38736
Intermediate Similarity	0.758	NPC470507
Intermediate Similarity	0.7568	NPC198988
Intermediate Similarity	0.7558	NPC129909
Intermediate Similarity	0.755	NPC59084
Intermediate Similarity	0.755	NPC2949
Intermediate Similarity	0.7548	NPC124005
Intermediate Similarity	0.7536	NPC148140
Intermediate Similarity	0.7516	NPC281094
Intermediate Similarity	0.75	NPC63157
Intermediate Similarity	0.75	NPC473868
Intermediate Similarity	0.75	NPC158129
Intermediate Similarity	0.7484	NPC299594
Intermediate Similarity	0.7484	NPC129721
Intermediate Similarity	0.7471	NPC280290
Intermediate Similarity	0.7468	NPC159856
Intermediate Similarity	0.7451	NPC20144
Intermediate Similarity	0.744	NPC24864
Intermediate Similarity	0.7438	NPC293487
Intermediate Similarity	0.7427	NPC311858
Intermediate Similarity	0.7423	NPC470509
Intermediate Similarity	0.7419	NPC129042
Intermediate Similarity	0.7407	NPC472587
Intermediate Similarity	0.7407	NPC8104
Intermediate Similarity	0.74	NPC325252
Intermediate Similarity	0.7396	NPC113626
Intermediate Similarity	0.7394	NPC48564
Intermediate Similarity	0.7394	NPC182570
Intermediate Similarity	0.7394	NPC265605
Intermediate Similarity	0.7372	NPC477974
Intermediate Similarity	0.7368	NPC88097
Intermediate Similarity	0.7358	NPC471458
Intermediate Similarity	0.7355	NPC314372
Intermediate Similarity	0.7353	NPC159125
Intermediate Similarity	0.7351	NPC150259
Intermediate Similarity	0.7351	NPC251722
Intermediate Similarity	0.7351	NPC314102
Intermediate Similarity	0.7349	NPC471294
Intermediate Similarity	0.7346	NPC194881
Intermediate Similarity	0.7341	NPC61435
Intermediate Similarity	0.7341	NPC183805
Intermediate Similarity	0.7338	NPC190296
Intermediate Similarity	0.7329	NPC92796
Intermediate Similarity	0.7329	NPC135141
Intermediate Similarity	0.7329	NPC278451
Intermediate Similarity	0.7324	NPC215519
Intermediate Similarity	0.7321	NPC234987
Intermediate Similarity	0.7317	NPC41717
Intermediate Similarity	0.7317	NPC478183
Intermediate Similarity	0.7312	NPC184476
Intermediate Similarity	0.7305	NPC54102
Intermediate Similarity	0.7305	NPC469938
Intermediate Similarity	0.7305	NPC162689
Intermediate Similarity	0.7301	NPC271797
Intermediate Similarity	0.7301	NPC271734
Intermediate Similarity	0.7301	NPC21174
Intermediate Similarity	0.7297	NPC22079
Intermediate Similarity	0.7292	NPC290094
Intermediate Similarity	0.7289	NPC6982
Intermediate Similarity	0.7284	NPC322644
Intermediate Similarity	0.7278	NPC33421
Intermediate Similarity	0.7263	NPC192674
Intermediate Similarity	0.7262	NPC134586
Intermediate Similarity	0.7261	NPC470111
Intermediate Similarity	0.7261	NPC21605
Intermediate Similarity	0.726	NPC476950
Intermediate Similarity	0.7255	NPC316811
Intermediate Similarity	0.7255	NPC32002
Intermediate Similarity	0.7255	NPC315348
Intermediate Similarity	0.7241	NPC196251
Intermediate Similarity	0.7241	NPC122718
Intermediate Similarity	0.7241	NPC63199
Intermediate Similarity	0.7241	NPC102338
Intermediate Similarity	0.7241	NPC111602
Intermediate Similarity	0.7239	NPC478185
Intermediate Similarity	0.7237	NPC65408
Intermediate Similarity	0.7234	NPC471402
Intermediate Similarity	0.7234	NPC240136
Intermediate Similarity	0.7234	NPC297486
Intermediate Similarity	0.7229	NPC32534
Intermediate Similarity	0.7222	NPC6436
Intermediate Similarity	0.7219	NPC326575
Intermediate Similarity	0.7219	NPC211997
Intermediate Similarity	0.7211	NPC471311
Intermediate Similarity	0.7211	NPC471313
Intermediate Similarity	0.7207	NPC474916
Intermediate Similarity	0.7205	NPC285469
Intermediate Similarity	0.7195	NPC476118
Intermediate Similarity	0.7195	NPC478184
Intermediate Similarity	0.7191	NPC245916
Intermediate Similarity	0.7188	NPC469763
Intermediate Similarity	0.7188	NPC469786
Intermediate Similarity	0.7188	NPC259644
Intermediate Similarity	0.7188	NPC469765
Intermediate Similarity	0.7188	NPC25008
Intermediate Similarity	0.7188	NPC469760
Intermediate Similarity	0.7188	NPC73952
Intermediate Similarity	0.7184	NPC472323
Intermediate Similarity	0.7183	NPC91958
Intermediate Similarity	0.7178	NPC81229
Intermediate Similarity	0.7178	NPC473320
Intermediate Similarity	0.7178	NPC255229
Intermediate Similarity	0.7176	NPC219336
Intermediate Similarity	0.7176	NPC248462
Intermediate Similarity	0.7172	NPC46358
Intermediate Similarity	0.7171	NPC29702
Intermediate Similarity	0.7171	NPC328029
Intermediate Similarity	0.717	NPC40070
Intermediate Similarity	0.7151	NPC472104
Intermediate Similarity	0.7151	NPC243058
Intermediate Similarity	0.7151	NPC143533
Intermediate Similarity	0.7143	NPC161861
Intermediate Similarity	0.7143	NPC212376
Intermediate Similarity	0.7143	NPC211572
Intermediate Similarity	0.7143	NPC175474
Intermediate Similarity	0.7143	NPC70922
Intermediate Similarity	0.7143	NPC169625
Intermediate Similarity	0.7143	NPC80597
Intermediate Similarity	0.7143	NPC75540
Intermediate Similarity	0.7143	NPC202957
Intermediate Similarity	0.7143	NPC73767
Intermediate Similarity	0.7135	NPC15840
Intermediate Similarity	0.7135	NPC19692
Intermediate Similarity	0.7135	NPC73994
Intermediate Similarity	0.7135	NPC220151
Intermediate Similarity	0.7133	NPC475450
Intermediate Similarity	0.7126	NPC65080
Intermediate Similarity	0.7126	NPC91895
Intermediate Similarity	0.7125	NPC470233
Intermediate Similarity	0.7124	NPC114310
Intermediate Similarity	0.7123	NPC476322
Intermediate Similarity	0.7118	NPC15573
Intermediate Similarity	0.7118	NPC217372
Intermediate Similarity	0.7118	NPC183662
Intermediate Similarity	0.7117	NPC80681
Intermediate Similarity	0.711	NPC472119
Intermediate Similarity	0.711	NPC207851
Intermediate Similarity	0.7103	NPC41174
Intermediate Similarity	0.7102	NPC206967
Intermediate Similarity	0.7099	NPC141353
Intermediate Similarity	0.7099	NPC51054
Intermediate Similarity	0.7097	NPC469779
Intermediate Similarity	0.7097	NPC469761
Intermediate Similarity	0.7097	NPC469768
Intermediate Similarity	0.7097	NPC469783
Intermediate Similarity	0.7097	NPC115611
Intermediate Similarity	0.7097	NPC469780
Intermediate Similarity	0.7097	NPC469784
Intermediate Similarity	0.7097	NPC469767
Intermediate Similarity	0.7081	NPC200743
Intermediate Similarity	0.7079	NPC45850
Intermediate Similarity	0.7076	NPC233050
Intermediate Similarity	0.7076	NPC276540
Intermediate Similarity	0.7076	NPC215795
Intermediate Similarity	0.7076	NPC213468
Intermediate Similarity	0.7076	NPC176199
Intermediate Similarity	0.7076	NPC12649
Intermediate Similarity	0.7069	NPC133003
Intermediate Similarity	0.7066	NPC317430
Intermediate Similarity	0.7059	NPC472122
Intermediate Similarity	0.7059	NPC84347
Intermediate Similarity	0.7059	NPC24594
Intermediate Similarity	0.7059	NPC218268
Intermediate Similarity	0.7055	NPC469762
Intermediate Similarity	0.7052	NPC470205
Intermediate Similarity	0.7051	NPC469766
Intermediate Similarity	0.7049	NPC57398
Intermediate Similarity	0.7048	NPC477975
Intermediate Similarity	0.7047	NPC89490
Intermediate Similarity	0.7044	NPC471957
Intermediate Similarity	0.7041	NPC477976
Intermediate Similarity	0.7041	NPC472123
Intermediate Similarity	0.7041	NPC34508
Intermediate Similarity	0.7037	NPC476219
Intermediate Similarity	0.7037	NPC207726
Intermediate Similarity	0.7037	NPC476297
Intermediate Similarity	0.7035	NPC469896
Intermediate Similarity	0.7032	NPC110126
Intermediate Similarity	0.703	NPC242116
Intermediate Similarity	0.703	NPC16667
Intermediate Similarity	0.7029	NPC90415
Intermediate Similarity	0.7027	NPC250361
Intermediate Similarity	0.7025	NPC204141

Drug Structure

NPD5020 OpenBabel08211706322D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 0.2024 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 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 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 0.8660 1.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 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 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -0.8660 -1.5000 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 1.7321 3.0000 0.0000 C 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 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 19 1 0 0 0 0 6 21 2 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001343
DrugBank	DB09488
ChEMBL	CHEMBL1224
IUPHAR/BPS
PharmaGKB
KEGG Drug	D02760
PubChem CID	5284514
ChEBI	83168
CAS Number	87848-99-5

Drug Properties

Molecular Weight	348.18
ALogP	0.5075
MLogP	3.44
XLogP	6.174
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	53.43
RO5 Violation	1