NPASS drugs

Drug Information

Drug ID:	NPD1476
Drug Name:
Molecular Formula:	C14H9Cl5O2
Canonical SMILES:	ClC(C(c1cc(Cl)ccc1O)c1cc(Cl)ccc1O)(Cl)Cl
Standard InCHI:	InChI=1S/C14H9Cl5O2/c15-7-1-3-11(20)9(5-7)13(14(17,18)19)10-6-8(16)2-4-12(10)21/h1-6,13,20-21H
Standard InCHIKey:	HDYCPSGGGILQTK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1476

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	257
0.1-0.2	1561
0.2-0.3	4078
0.3-0.4	10147
0.4-0.5	4928
0.5-0.6	7837
0.6-0.7	1780
0.7-0.8	300
0.8-0.85	2
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	0.8182	NPC42644
Intermediate Similarity	0.8037	NPC271440
Intermediate Similarity	0.7963	NPC128062
Intermediate Similarity	0.7913	NPC146096
Intermediate Similarity	0.7899	NPC244403
Intermediate Similarity	0.7895	NPC248904
Intermediate Similarity	0.7857	NPC12221
Intermediate Similarity	0.7823	NPC122175
Intermediate Similarity	0.7812	NPC185313
Intermediate Similarity	0.7778	NPC45040
Intermediate Similarity	0.7731	NPC91452
Intermediate Similarity	0.7719	NPC102216
Intermediate Similarity	0.7719	NPC119860
Intermediate Similarity	0.7658	NPC216520
Intermediate Similarity	0.7658	NPC132271
Intermediate Similarity	0.7658	NPC292730
Intermediate Similarity	0.7658	NPC473388
Intermediate Similarity	0.7658	NPC82664
Intermediate Similarity	0.7656	NPC26576
Intermediate Similarity	0.7652	NPC474839
Intermediate Similarity	0.7642	NPC155393
Intermediate Similarity	0.7636	NPC151715
Intermediate Similarity	0.7632	NPC168829
Intermediate Similarity	0.7615	NPC306074
Intermediate Similarity	0.7607	NPC95344
Intermediate Similarity	0.7589	NPC156313
Intermediate Similarity	0.757	NPC307235
Intermediate Similarity	0.757	NPC407
Intermediate Similarity	0.7568	NPC8392
Intermediate Similarity	0.7568	NPC274678
Intermediate Similarity	0.7568	NPC26244
Intermediate Similarity	0.7565	NPC288411
Intermediate Similarity	0.7563	NPC224527
Intermediate Similarity	0.7544	NPC143659
Intermediate Similarity	0.7544	NPC51015
Intermediate Similarity	0.7544	NPC100340
Intermediate Similarity	0.7538	NPC246991
Intermediate Similarity	0.7522	NPC92730
Intermediate Similarity	0.7519	NPC32715
Intermediate Similarity	0.7519	NPC98200
Intermediate Similarity	0.75	NPC312132
Intermediate Similarity	0.75	NPC99557
Intermediate Similarity	0.75	NPC259512
Intermediate Similarity	0.75	NPC139335
Intermediate Similarity	0.75	NPC138942
Intermediate Similarity	0.75	NPC219286
Intermediate Similarity	0.7478	NPC168393
Intermediate Similarity	0.7478	NPC233827
Intermediate Similarity	0.7477	NPC152415
Intermediate Similarity	0.7477	NPC76938
Intermediate Similarity	0.7458	NPC63698
Intermediate Similarity	0.7458	NPC174981
Intermediate Similarity	0.7458	NPC61885
Intermediate Similarity	0.7456	NPC72729
Intermediate Similarity	0.7455	NPC304541
Intermediate Similarity	0.7453	NPC38459
Intermediate Similarity	0.7442	NPC111723
Intermediate Similarity	0.7442	NPC237517
Intermediate Similarity	0.7442	NPC91204
Intermediate Similarity	0.7442	NPC8058
Intermediate Similarity	0.7436	NPC271274
Intermediate Similarity	0.7436	NPC54765
Intermediate Similarity	0.7434	NPC79241
Intermediate Similarity	0.7434	NPC77492
Intermediate Similarity	0.7434	NPC225464
Intermediate Similarity	0.7434	NPC6597
Intermediate Similarity	0.7431	NPC258219
Intermediate Similarity	0.7422	NPC33402
Intermediate Similarity	0.7417	NPC151537
Intermediate Similarity	0.7414	NPC30506
Intermediate Similarity	0.7414	NPC323810
Intermediate Similarity	0.7414	NPC241891
Intermediate Similarity	0.7411	NPC32714
Intermediate Similarity	0.7402	NPC151237
Intermediate Similarity	0.7395	NPC19808
Intermediate Similarity	0.7395	NPC202647
Intermediate Similarity	0.7395	NPC33728
Intermediate Similarity	0.7395	NPC473372
Intermediate Similarity	0.7383	NPC286904
Intermediate Similarity	0.7373	NPC320439
Intermediate Similarity	0.7368	NPC80027
Intermediate Similarity	0.7368	NPC216468
Intermediate Similarity	0.7368	NPC51333
Intermediate Similarity	0.7368	NPC78119
Intermediate Similarity	0.7368	NPC132078
Intermediate Similarity	0.735	NPC239291
Intermediate Similarity	0.735	NPC134829
Intermediate Similarity	0.735	NPC292452
Intermediate Similarity	0.7333	NPC296683
Intermediate Similarity	0.7333	NPC471487
Intermediate Similarity	0.7333	NPC475018
Intermediate Similarity	0.7321	NPC245187
Intermediate Similarity	0.7321	NPC289769
Intermediate Similarity	0.7319	NPC131379
Intermediate Similarity	0.7317	NPC84999
Intermediate Similarity	0.7317	NPC246760
Intermediate Similarity	0.7311	NPC262365
Intermediate Similarity	0.7304	NPC213730
Intermediate Similarity	0.7304	NPC294741
Intermediate Similarity	0.7304	NPC130103
Intermediate Similarity	0.7297	NPC204210
Intermediate Similarity	0.7295	NPC23804
Intermediate Similarity	0.7288	NPC302681
Intermediate Similarity	0.7288	NPC470700
Intermediate Similarity	0.7288	NPC39097
Intermediate Similarity	0.7288	NPC118286
Intermediate Similarity	0.7288	NPC109691
Intermediate Similarity	0.7288	NPC67250
Intermediate Similarity	0.7288	NPC39664
Intermediate Similarity	0.7287	NPC174729
Intermediate Similarity	0.7281	NPC291789
Intermediate Similarity	0.7281	NPC32674
Intermediate Similarity	0.7273	NPC54373
Intermediate Similarity	0.7273	NPC476632
Intermediate Similarity	0.7273	NPC165770
Intermediate Similarity	0.7273	NPC123273
Intermediate Similarity	0.7273	NPC318325
Intermediate Similarity	0.7273	NPC242240
Intermediate Similarity	0.7273	NPC225679
Intermediate Similarity	0.7273	NPC4493
Intermediate Similarity	0.7265	NPC238696
Intermediate Similarity	0.7265	NPC475225
Intermediate Similarity	0.7265	NPC475580
Intermediate Similarity	0.7257	NPC313650
Intermediate Similarity	0.725	NPC186385
Intermediate Similarity	0.725	NPC58865
Intermediate Similarity	0.725	NPC299568
Intermediate Similarity	0.7248	NPC23167
Intermediate Similarity	0.7241	NPC40258
Intermediate Similarity	0.7241	NPC7686
Intermediate Similarity	0.7241	NPC91461
Intermediate Similarity	0.7236	NPC249270
Intermediate Similarity	0.7236	NPC12656
Intermediate Similarity	0.7236	NPC107240
Intermediate Similarity	0.7236	NPC473137
Intermediate Similarity	0.7232	NPC55903
Intermediate Similarity	0.7227	NPC54844
Intermediate Similarity	0.7222	NPC175313
Intermediate Similarity	0.7217	NPC128723
Intermediate Similarity	0.7217	NPC122005
Intermediate Similarity	0.7217	NPC299762
Intermediate Similarity	0.7217	NPC33675
Intermediate Similarity	0.7217	NPC252821
Intermediate Similarity	0.7213	NPC166995
Intermediate Similarity	0.7213	NPC43525
Intermediate Similarity	0.7207	NPC300017
Intermediate Similarity	0.7207	NPC192
Intermediate Similarity	0.7207	NPC47950
Intermediate Similarity	0.7207	NPC300478
Intermediate Similarity	0.7203	NPC246056
Intermediate Similarity	0.7203	NPC117115
Intermediate Similarity	0.7203	NPC471350
Intermediate Similarity	0.719	NPC44732
Intermediate Similarity	0.719	NPC43411
Intermediate Similarity	0.7182	NPC27974
Intermediate Similarity	0.7182	NPC25493
Intermediate Similarity	0.7182	NPC113460
Intermediate Similarity	0.7179	NPC235762
Intermediate Similarity	0.7179	NPC471228
Intermediate Similarity	0.7179	NPC135784
Intermediate Similarity	0.7168	NPC27323
Intermediate Similarity	0.7168	NPC316301
Intermediate Similarity	0.7167	NPC306295
Intermediate Similarity	0.7167	NPC233835
Intermediate Similarity	0.7167	NPC11554
Intermediate Similarity	0.7165	NPC67791
Intermediate Similarity	0.7156	NPC197783
Intermediate Similarity	0.7155	NPC275053
Intermediate Similarity	0.7155	NPC161571
Intermediate Similarity	0.7155	NPC48730
Intermediate Similarity	0.7155	NPC248573
Intermediate Similarity	0.7155	NPC248396
Intermediate Similarity	0.7155	NPC174911
Intermediate Similarity	0.7155	NPC129373
Intermediate Similarity	0.7155	NPC10588
Intermediate Similarity	0.7155	NPC225506
Intermediate Similarity	0.7154	NPC123175
Intermediate Similarity	0.7154	NPC261343
Intermediate Similarity	0.7154	NPC176730
Intermediate Similarity	0.7154	NPC117846
Intermediate Similarity	0.7143	NPC231150
Intermediate Similarity	0.7143	NPC322888
Intermediate Similarity	0.7143	NPC469913
Intermediate Similarity	0.7143	NPC155908
Intermediate Similarity	0.7131	NPC266937
Intermediate Similarity	0.7131	NPC77772
Intermediate Similarity	0.7131	NPC95716
Intermediate Similarity	0.7131	NPC308689
Intermediate Similarity	0.7131	NPC470770
Intermediate Similarity	0.713	NPC152097
Intermediate Similarity	0.713	NPC265146
Intermediate Similarity	0.713	NPC33756
Intermediate Similarity	0.712	NPC141001
Intermediate Similarity	0.7119	NPC227458
Intermediate Similarity	0.7119	NPC218879
Intermediate Similarity	0.7119	NPC261573
Intermediate Similarity	0.7119	NPC254965
Intermediate Similarity	0.7119	NPC471511
Intermediate Similarity	0.7119	NPC8931
Intermediate Similarity	0.7119	NPC120693

Drug Structure

NPD1476 OpenBabel08211700192D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.4641 0.0000 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 -3.4641 1.0000 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 -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 -2.5981 -0.5000 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 1.0000 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 0.0000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 3.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010455
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	220721
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.90
ALogP	2.2219
MLogP	2.23
XLogP	5.094
HDA	0
HBD	2
Rotatable Bonds	10
TPSA	40.46
RO5 Violation	1