NPASS drugs

Drug Information

Drug ID:	NPD1255
Drug Name:	Acriflavine Chloride
Molecular Formula:	C14H13N3.ClH
Canonical SMILES:	Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.[Cl-]
Standard InCHI:	InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H
Standard InCHIKey:	KKAJSJJFBSOMGS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1255

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	780
0.1-0.2	9222
0.2-0.3	12647
0.3-0.4	4394
0.4-0.5	1739
0.5-0.6	1230
0.6-0.7	653
0.7-0.8	196
0.8-0.85	22
0.85-0.9	7
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
High Similarity	0.8702	NPC122718
High Similarity	0.8672	NPC162689
High Similarity	0.8672	NPC54102
High Similarity	0.8623	NPC314102
High Similarity	0.8623	NPC251722
High Similarity	0.8538	NPC215519
High Similarity	0.8516	NPC148140
Intermediate Similarity	0.845	NPC81561
Intermediate Similarity	0.8345	NPC198988
Intermediate Similarity	0.831	NPC284635
Intermediate Similarity	0.8261	NPC179365
Intermediate Similarity	0.8182	NPC59084
Intermediate Similarity	0.8169	NPC169433
Intermediate Similarity	0.8162	NPC250361
Intermediate Similarity	0.8156	NPC325252
Intermediate Similarity	0.8125	NPC63157
Intermediate Similarity	0.8125	NPC473868
Intermediate Similarity	0.8116	NPC473587
Intermediate Similarity	0.8112	NPC88097
Intermediate Similarity	0.8095	NPC21605
Intermediate Similarity	0.8074	NPC46358
Intermediate Similarity	0.8067	NPC476219
Intermediate Similarity	0.8058	NPC475428
Intermediate Similarity	0.8058	NPC22079
Intermediate Similarity	0.8056	NPC2949
Intermediate Similarity	0.8056	NPC115611
Intermediate Similarity	0.8043	NPC473762
Intermediate Similarity	0.8	NPC475450
Intermediate Similarity	0.8	NPC41174
Intermediate Similarity	0.7987	NPC33421
Intermediate Similarity	0.7986	NPC110126
Intermediate Similarity	0.7986	NPC104483
Intermediate Similarity	0.7947	NPC476297
Intermediate Similarity	0.7945	NPC20144
Intermediate Similarity	0.7943	NPC473930
Intermediate Similarity	0.7929	NPC282398
Intermediate Similarity	0.7867	NPC40070
Intermediate Similarity	0.7862	NPC73767
Intermediate Similarity	0.7857	NPC215584
Intermediate Similarity	0.7857	NPC44773
Intermediate Similarity	0.7852	NPC179787
Intermediate Similarity	0.7852	NPC201380
Intermediate Similarity	0.7847	NPC105127
Intermediate Similarity	0.7847	NPC84911
Intermediate Similarity	0.7838	NPC470440
Intermediate Similarity	0.78	NPC321911
Intermediate Similarity	0.7792	NPC56765
Intermediate Similarity	0.7785	NPC63545
Intermediate Similarity	0.7778	NPC476464
Intermediate Similarity	0.7778	NPC261195
Intermediate Similarity	0.7778	NPC29886
Intermediate Similarity	0.7778	NPC96102
Intermediate Similarity	0.777	NPC476140
Intermediate Similarity	0.7763	NPC325903
Intermediate Similarity	0.7756	NPC317105
Intermediate Similarity	0.7733	NPC469811
Intermediate Similarity	0.7724	NPC150259
Intermediate Similarity	0.7718	NPC86288
Intermediate Similarity	0.7697	NPC470233
Intermediate Similarity	0.7687	NPC469783
Intermediate Similarity	0.7687	NPC469780
Intermediate Similarity	0.7687	NPC469761
Intermediate Similarity	0.7687	NPC469779
Intermediate Similarity	0.7687	NPC469768
Intermediate Similarity	0.7687	NPC469784
Intermediate Similarity	0.7687	NPC469767
Intermediate Similarity	0.7677	NPC475990
Intermediate Similarity	0.7677	NPC221786
Intermediate Similarity	0.7677	NPC474880
Intermediate Similarity	0.7674	NPC302790
Intermediate Similarity	0.7667	NPC288838
Intermediate Similarity	0.7655	NPC218268
Intermediate Similarity	0.7635	NPC469766
Intermediate Similarity	0.7632	NPC53947
Intermediate Similarity	0.7628	NPC229173
Intermediate Similarity	0.7625	NPC201634
Intermediate Similarity	0.7622	NPC82295
Intermediate Similarity	0.7619	NPC312092
Intermediate Similarity	0.7603	NPC125746
Intermediate Similarity	0.76	NPC204141
Intermediate Similarity	0.7584	NPC190296
Intermediate Similarity	0.7574	NPC91958
Intermediate Similarity	0.7571	NPC166424
Intermediate Similarity	0.7571	NPC146373
Intermediate Similarity	0.7571	NPC245244
Intermediate Similarity	0.7568	NPC238499
Intermediate Similarity	0.7568	NPC279081
Intermediate Similarity	0.7564	NPC318065
Intermediate Similarity	0.7564	NPC206819
Intermediate Similarity	0.755	NPC478186
Intermediate Similarity	0.7532	NPC90723
Intermediate Similarity	0.7532	NPC478184
Intermediate Similarity	0.75	NPC470111
Intermediate Similarity	0.75	NPC236711
Intermediate Similarity	0.7484	NPC2165
Intermediate Similarity	0.7484	NPC195507
Intermediate Similarity	0.7483	NPC314372
Intermediate Similarity	0.745	NPC230002
Intermediate Similarity	0.7434	NPC143872
Intermediate Similarity	0.7426	NPC476566
Intermediate Similarity	0.7419	NPC138842
Intermediate Similarity	0.741	NPC48564
Intermediate Similarity	0.741	NPC182570
Intermediate Similarity	0.741	NPC265605
Intermediate Similarity	0.7407	NPC143156
Intermediate Similarity	0.7405	NPC122141
Intermediate Similarity	0.7389	NPC216643
Intermediate Similarity	0.7389	NPC286427
Intermediate Similarity	0.7386	NPC477134
Intermediate Similarity	0.7386	NPC471957
Intermediate Similarity	0.7379	NPC101165
Intermediate Similarity	0.7376	NPC27740
Intermediate Similarity	0.7372	NPC297486
Intermediate Similarity	0.7372	NPC471402
Intermediate Similarity	0.7372	NPC240136
Intermediate Similarity	0.7368	NPC469525
Intermediate Similarity	0.7368	NPC159856
Intermediate Similarity	0.7346	NPC474897
Intermediate Similarity	0.7342	NPC6436
Intermediate Similarity	0.7342	NPC293487
Intermediate Similarity	0.7342	NPC477591
Intermediate Similarity	0.7342	NPC41257
Intermediate Similarity	0.7338	NPC124005
Intermediate Similarity	0.7325	NPC51054
Intermediate Similarity	0.7319	NPC143603
Intermediate Similarity	0.7317	NPC329688
Intermediate Similarity	0.7317	NPC189812
Intermediate Similarity	0.7317	NPC297034
Intermediate Similarity	0.7312	NPC478182
Intermediate Similarity	0.7312	NPC271797
Intermediate Similarity	0.7312	NPC21174
Intermediate Similarity	0.731	NPC69914
Intermediate Similarity	0.7308	NPC161108
Intermediate Similarity	0.7308	NPC200214
Intermediate Similarity	0.7303	NPC242556
Intermediate Similarity	0.7301	NPC82331
Intermediate Similarity	0.7296	NPC470204
Intermediate Similarity	0.7296	NPC255229
Intermediate Similarity	0.7296	NPC81229
Intermediate Similarity	0.729	NPC24678
Intermediate Similarity	0.729	NPC105818
Intermediate Similarity	0.729	NPC148592
Intermediate Similarity	0.7285	NPC277157
Intermediate Similarity	0.7273	NPC280852
Intermediate Similarity	0.7267	NPC316811
Intermediate Similarity	0.7267	NPC315348
Intermediate Similarity	0.7267	NPC32002
Intermediate Similarity	0.7261	NPC38736
Intermediate Similarity	0.7261	NPC34844
Intermediate Similarity	0.726	NPC256893
Intermediate Similarity	0.7255	NPC285731
Intermediate Similarity	0.7254	NPC476322
Intermediate Similarity	0.725	NPC225018
Intermediate Similarity	0.725	NPC470203
Intermediate Similarity	0.7244	NPC470823
Intermediate Similarity	0.7241	NPC476131
Intermediate Similarity	0.7239	NPC194411
Intermediate Similarity	0.7233	NPC92796
Intermediate Similarity	0.7233	NPC135141
Intermediate Similarity	0.7226	NPC2272
Intermediate Similarity	0.7226	NPC37548
Intermediate Similarity	0.7212	NPC471579
Intermediate Similarity	0.7197	NPC25008
Intermediate Similarity	0.7197	NPC469760
Intermediate Similarity	0.7197	NPC469765
Intermediate Similarity	0.7197	NPC281094
Intermediate Similarity	0.7197	NPC259644
Intermediate Similarity	0.7197	NPC141926
Intermediate Similarity	0.7197	NPC73952
Intermediate Similarity	0.7197	NPC469786
Intermediate Similarity	0.7197	NPC469763
Intermediate Similarity	0.7188	NPC213774
Intermediate Similarity	0.7174	NPC192209
Intermediate Similarity	0.7174	NPC313449
Intermediate Similarity	0.7172	NPC89490
Intermediate Similarity	0.717	NPC129721
Intermediate Similarity	0.716	NPC274229
Intermediate Similarity	0.7152	NPC80597
Intermediate Similarity	0.7152	NPC211572
Intermediate Similarity	0.7152	NPC252572
Intermediate Similarity	0.7152	NPC70922
Intermediate Similarity	0.7152	NPC212376
Intermediate Similarity	0.7152	NPC75540
Intermediate Similarity	0.7143	NPC478185
Intermediate Similarity	0.7143	NPC194881
Intermediate Similarity	0.7134	NPC91895
Intermediate Similarity	0.7134	NPC216713
Intermediate Similarity	0.7132	NPC187036
Intermediate Similarity	0.7132	NPC296163
Intermediate Similarity	0.7126	NPC157583
Intermediate Similarity	0.7126	NPC237188
Intermediate Similarity	0.7123	NPC475105
Intermediate Similarity	0.7123	NPC329896
Intermediate Similarity	0.7123	NPC475090
Intermediate Similarity	0.7117	NPC56233
Intermediate Similarity	0.7117	NPC478183
Intermediate Similarity	0.7115	NPC288445
Intermediate Similarity	0.7111	NPC27802
Intermediate Similarity	0.7108	NPC275305
Intermediate Similarity	0.7108	NPC37423

Drug Structure

NPD1255 OpenBabel08211700192D 22 23 0 0 0 0 0 0 0 0999 V2000 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1745 -0.7785 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 M CHG 2 17 1 18 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	224.12
ALogP	-2.8414
MLogP	2.67
XLogP	2.301
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	55.92
RO5 Violation	0