NPASS drugs

Drug Information

Drug ID:	NPD4823
Drug Name:	Cetylpyridinium Chloride Hydrate
Molecular Formula:	C21H38N.ClH.H2O
Canonical SMILES:	CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
Standard InCHI:	InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1
Standard InCHIKey:	NFCRBQADEGXVDL-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4823

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	620
0.1-0.2	10344
0.2-0.3	13355
0.3-0.4	3476
0.4-0.5	1566
0.5-0.6	1111
0.6-0.7	320
0.7-0.8	68
0.8-0.85	16
0.85-0.9	11
0.9-0.95	3
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	0.9196	NPC240136
High Similarity	0.9196	NPC297486
High Similarity	0.9196	NPC471402
High Similarity	0.8952	NPC83987
High Similarity	0.8814	NPC476322
High Similarity	0.8807	NPC231655
High Similarity	0.8739	NPC27802
High Similarity	0.8729	NPC290094
High Similarity	0.8636	NPC76540
High Similarity	0.8559	NPC48564
High Similarity	0.8559	NPC265605
High Similarity	0.8559	NPC182570
High Similarity	0.8512	NPC169625
High Similarity	0.8512	NPC202957
Intermediate Similarity	0.8487	NPC329825
Intermediate Similarity	0.8462	NPC91958
Intermediate Similarity	0.8455	NPC476131
Intermediate Similarity	0.8443	NPC471311
Intermediate Similarity	0.8443	NPC471313
Intermediate Similarity	0.8387	NPC69914
Intermediate Similarity	0.8374	NPC89490
Intermediate Similarity	0.8306	NPC475090
Intermediate Similarity	0.8306	NPC475105
Intermediate Similarity	0.8306	NPC329896
Intermediate Similarity	0.8305	NPC143603
Intermediate Similarity	0.819	NPC473901
Intermediate Similarity	0.8175	NPC471322
Intermediate Similarity	0.8103	NPC235843
Intermediate Similarity	0.8073	NPC213774
Intermediate Similarity	0.8049	NPC27740
Intermediate Similarity	0.7984	NPC146373
Intermediate Similarity	0.7984	NPC245244
Intermediate Similarity	0.7984	NPC166424
Intermediate Similarity	0.7967	NPC46358
Intermediate Similarity	0.7899	NPC84268
Intermediate Similarity	0.7863	NPC314102
Intermediate Similarity	0.7863	NPC251722
Intermediate Similarity	0.7863	NPC471312
Intermediate Similarity	0.7833	NPC476566
Intermediate Similarity	0.7787	NPC11863
Intermediate Similarity	0.7744	NPC315348
Intermediate Similarity	0.7744	NPC316811
Intermediate Similarity	0.7744	NPC32002
Intermediate Similarity	0.7742	NPC56856
Intermediate Similarity	0.7727	NPC150259
Intermediate Similarity	0.7674	NPC282398
Intermediate Similarity	0.7615	NPC101165
Intermediate Similarity	0.7615	NPC324611
Intermediate Similarity	0.7615	NPC256893
Intermediate Similarity	0.7609	NPC477974
Intermediate Similarity	0.7594	NPC65408
Intermediate Similarity	0.7518	NPC471323
Intermediate Similarity	0.75	NPC135488
Intermediate Similarity	0.7442	NPC212125
Intermediate Similarity	0.7426	NPC469783
Intermediate Similarity	0.7426	NPC469784
Intermediate Similarity	0.7426	NPC469761
Intermediate Similarity	0.7426	NPC469779
Intermediate Similarity	0.7426	NPC469768
Intermediate Similarity	0.7426	NPC469780
Intermediate Similarity	0.7426	NPC469767
Intermediate Similarity	0.7376	NPC40070
Intermediate Similarity	0.7372	NPC469766
Intermediate Similarity	0.7353	NPC73767
Intermediate Similarity	0.7339	NPC81561
Intermediate Similarity	0.7319	NPC477977
Intermediate Similarity	0.7315	NPC14223
Intermediate Similarity	0.7287	NPC151489
Intermediate Similarity	0.7279	NPC169433
Intermediate Similarity	0.7273	NPC315320
Intermediate Similarity	0.7259	NPC29886
Intermediate Similarity	0.7259	NPC261195
Intermediate Similarity	0.7258	NPC148140
Intermediate Similarity	0.7252	NPC313823
Intermediate Similarity	0.7226	NPC110126
Intermediate Similarity	0.7218	NPC82295
Intermediate Similarity	0.7206	NPC84911
Intermediate Similarity	0.7203	NPC470233
Intermediate Similarity	0.7176	NPC165370
Intermediate Similarity	0.7176	NPC306397
Intermediate Similarity	0.7132	NPC328029
Intermediate Similarity	0.7132	NPC96102
Intermediate Similarity	0.7123	NPC129721
Intermediate Similarity	0.7122	NPC476454
Intermediate Similarity	0.7121	NPC471589
Intermediate Similarity	0.7113	NPC470111
Intermediate Similarity	0.7101	NPC104483
Intermediate Similarity	0.708	NPC105127
Intermediate Similarity	0.7071	NPC20144
Intermediate Similarity	0.7055	NPC476464
Intermediate Similarity	0.7037	NPC322488
Intermediate Similarity	0.7031	NPC215519
Intermediate Similarity	0.7014	NPC105818
Intermediate Similarity	0.7014	NPC24678
Intermediate Similarity	0.7008	NPC162689
Intermediate Similarity	0.7008	NPC54102
Intermediate Similarity	0.7007	NPC29702
Intermediate Similarity	0.7	NPC477975
Remote Similarity	0.6993	NPC201380
Remote Similarity	0.6993	NPC179787
Remote Similarity	0.6972	NPC86288
Remote Similarity	0.6972	NPC314372
Remote Similarity	0.6963	NPC174421
Remote Similarity	0.696	NPC143156
Remote Similarity	0.6959	NPC56765
Remote Similarity	0.6957	NPC472288
Remote Similarity	0.695	NPC190296
Remote Similarity	0.6947	NPC122718
Remote Similarity	0.6944	NPC321911
Remote Similarity	0.694	NPC71236
Remote Similarity	0.6933	NPC478182
Remote Similarity	0.6929	NPC279081
Remote Similarity	0.6923	NPC63545
Remote Similarity	0.6918	NPC25008
Remote Similarity	0.6918	NPC259644
Remote Similarity	0.6918	NPC469760
Remote Similarity	0.6918	NPC73952
Remote Similarity	0.6918	NPC469763
Remote Similarity	0.6918	NPC469786
Remote Similarity	0.6918	NPC469765
Remote Similarity	0.6912	NPC330326
Remote Similarity	0.6897	NPC53947
Remote Similarity	0.6875	NPC469811
Remote Similarity	0.6871	NPC212376
Remote Similarity	0.6871	NPC75540
Remote Similarity	0.6871	NPC211572
Remote Similarity	0.6871	NPC70922
Remote Similarity	0.6871	NPC80597
Remote Similarity	0.6867	NPC71079
Remote Similarity	0.6853	NPC285731
Remote Similarity	0.6846	NPC477591
Remote Similarity	0.6842	NPC98187
Remote Similarity	0.6824	NPC51054
Remote Similarity	0.6821	NPC474217
Remote Similarity	0.6821	NPC90723
Remote Similarity	0.6812	NPC198988
Remote Similarity	0.6809	NPC2949
Remote Similarity	0.6809	NPC59084
Remote Similarity	0.6809	NPC230002
Remote Similarity	0.6806	NPC288838
Remote Similarity	0.6803	NPC325903
Remote Similarity	0.6803	NPC200214
Remote Similarity	0.6791	NPC278451
Remote Similarity	0.6786	NPC104049
Remote Similarity	0.6783	NPC230085
Remote Similarity	0.6783	NPC159630
Remote Similarity	0.6779	NPC469897
Remote Similarity	0.6776	NPC85918
Remote Similarity	0.6761	NPC473868
Remote Similarity	0.6761	NPC63157
Remote Similarity	0.6759	NPC471957
Remote Similarity	0.6755	NPC471177
Remote Similarity	0.6755	NPC124542
Remote Similarity	0.6755	NPC59779
Remote Similarity	0.6736	NPC159856
Remote Similarity	0.6736	NPC469525
Remote Similarity	0.6736	NPC467188
Remote Similarity	0.6733	NPC293487
Remote Similarity	0.6733	NPC318065
Remote Similarity	0.6733	NPC206819
Remote Similarity	0.6732	NPC278366
Remote Similarity	0.6732	NPC127730
Remote Similarity	0.6716	NPC476140
Remote Similarity	0.6714	NPC114310
Remote Similarity	0.6711	NPC476446
Remote Similarity	0.6711	NPC469785
Remote Similarity	0.6711	NPC469813
Remote Similarity	0.6711	NPC78375
Remote Similarity	0.669	NPC143872
Remote Similarity	0.6689	NPC44773
Remote Similarity	0.6689	NPC138842
Remote Similarity	0.6689	NPC215584
Remote Similarity	0.6667	NPC41174
Remote Similarity	0.6667	NPC469762
Remote Similarity	0.6667	NPC286427
Remote Similarity	0.6667	NPC193740
Remote Similarity	0.6667	NPC167635
Remote Similarity	0.6667	NPC471178
Remote Similarity	0.6667	NPC236711
Remote Similarity	0.6645	NPC116961
Remote Similarity	0.6645	NPC470203
Remote Similarity	0.6644	NPC105811
Remote Similarity	0.6644	NPC34844
Remote Similarity	0.6643	NPC325252
Remote Similarity	0.6623	NPC41257
Remote Similarity	0.6623	NPC478183
Remote Similarity	0.6623	NPC80681
Remote Similarity	0.6622	NPC70406
Remote Similarity	0.6622	NPC470823
Remote Similarity	0.6622	NPC472260
Remote Similarity	0.662	NPC88097
Remote Similarity	0.6603	NPC201634
Remote Similarity	0.6601	NPC311276
Remote Similarity	0.6601	NPC478184
Remote Similarity	0.6601	NPC473057
Remote Similarity	0.6601	NPC40779
Remote Similarity	0.6579	NPC25899
Remote Similarity	0.6579	NPC470204
Remote Similarity	0.6577	NPC141926
Remote Similarity	0.6575	NPC316069

Drug Structure

NPD4823 OpenBabel08211705272D 26 24 0 0 0 0 0 0 0 0999 V2000 0.5455 -13.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -14.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -13.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -12.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -10.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 -10.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 -9.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -8.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -7.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 -5.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 -4.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9378 -1.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1035 -3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9378 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9930 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1035 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9930 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 -1.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 -2.1818 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3730 -9.4019 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 16.1000 -0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1000 -0.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1000 -0.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 22 1 23 -1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	304.30
ALogP	-5.413
MLogP	3.66
XLogP	9.705
HDA	0
HBD	0
Rotatable Bonds	16
TPSA	3.88
RO5 Violation	2