NPASS drugs

Drug Information

Drug ID:	NPD2370
Drug Name:
Molecular Formula:	C17H16Cl2O4
Canonical SMILES:	OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O
Standard InCHI:	InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
Standard InCHIKey:	OZYQIQVPUZANTM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2370

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	272
0.1-0.2	1335
0.2-0.3	2855
0.3-0.4	8339
0.4-0.5	5038
0.5-0.6	3911
0.6-0.7	8807
0.7-0.8	328
0.8-0.85	5
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	0.8456	NPC182475
Intermediate Similarity	0.8345	NPC76453
Intermediate Similarity	0.8255	NPC86087
Intermediate Similarity	0.8207	NPC30390
Intermediate Similarity	0.8014	NPC246991
Intermediate Similarity	0.7905	NPC193334
Intermediate Similarity	0.7852	NPC139335
Intermediate Similarity	0.7836	NPC471802
Intermediate Similarity	0.7829	NPC471804
Intermediate Similarity	0.7829	NPC471812
Intermediate Similarity	0.7808	NPC8058
Intermediate Similarity	0.774	NPC471807
Intermediate Similarity	0.7733	NPC28160
Intermediate Similarity	0.7727	NPC79372
Intermediate Similarity	0.7688	NPC471801
Intermediate Similarity	0.7684	NPC39409
Intermediate Similarity	0.7684	NPC471813
Intermediate Similarity	0.7684	NPC471805
Intermediate Similarity	0.7674	NPC45072
Intermediate Similarity	0.7671	NPC474237
Intermediate Similarity	0.7661	NPC470422
Intermediate Similarity	0.764	NPC471810
Intermediate Similarity	0.764	NPC471806
Intermediate Similarity	0.7627	NPC471803
Intermediate Similarity	0.7622	NPC472623
Intermediate Similarity	0.7613	NPC252901
Intermediate Similarity	0.76	NPC475102
Intermediate Similarity	0.7589	NPC51345
Intermediate Similarity	0.7584	NPC121100
Intermediate Similarity	0.7582	NPC475011
Intermediate Similarity	0.7551	NPC89630
Intermediate Similarity	0.7551	NPC33402
Intermediate Similarity	0.755	NPC258073
Intermediate Similarity	0.7548	NPC265335
Intermediate Similarity	0.7532	NPC474599
Intermediate Similarity	0.7517	NPC142087
Intermediate Similarity	0.7517	NPC95034
Intermediate Similarity	0.75	NPC188618
Intermediate Similarity	0.7467	NPC176590
Intermediate Similarity	0.7436	NPC475028
Intermediate Similarity	0.7436	NPC476025
Intermediate Similarity	0.7419	NPC474610
Intermediate Similarity	0.7417	NPC241354
Intermediate Similarity	0.7415	NPC302211
Intermediate Similarity	0.7415	NPC90577
Intermediate Similarity	0.7412	NPC68850
Intermediate Similarity	0.7403	NPC68779
Intermediate Similarity	0.7403	NPC27394
Intermediate Similarity	0.7403	NPC5310
Intermediate Similarity	0.7403	NPC300776
Intermediate Similarity	0.7403	NPC4982
Intermediate Similarity	0.7403	NPC176814
Intermediate Similarity	0.7394	NPC56379
Intermediate Similarity	0.7389	NPC475012
Intermediate Similarity	0.7386	NPC306240
Intermediate Similarity	0.7379	NPC264976
Intermediate Similarity	0.7374	NPC474499
Intermediate Similarity	0.7368	NPC2989
Intermediate Similarity	0.7365	NPC320287
Intermediate Similarity	0.7363	NPC214901
Intermediate Similarity	0.736	NPC471814
Intermediate Similarity	0.736	NPC471808
Intermediate Similarity	0.7355	NPC113295
Intermediate Similarity	0.7355	NPC476018
Intermediate Similarity	0.7355	NPC475029
Intermediate Similarity	0.7351	NPC226661
Intermediate Similarity	0.7351	NPC201419
Intermediate Similarity	0.7342	NPC475063
Intermediate Similarity	0.7342	NPC475044
Intermediate Similarity	0.7341	NPC470565
Intermediate Similarity	0.7326	NPC472032
Intermediate Similarity	0.7324	NPC109241
Intermediate Similarity	0.732	NPC141549
Intermediate Similarity	0.732	NPC474143
Intermediate Similarity	0.732	NPC474246
Intermediate Similarity	0.7318	NPC471811
Intermediate Similarity	0.7318	NPC471809
Intermediate Similarity	0.7315	NPC111088
Intermediate Similarity	0.7308	NPC220369
Intermediate Similarity	0.7301	NPC55327
Intermediate Similarity	0.7297	NPC476332
Intermediate Similarity	0.7297	NPC473464
Intermediate Similarity	0.7297	NPC151237
Intermediate Similarity	0.7296	NPC472335
Intermediate Similarity	0.7296	NPC472332
Intermediate Similarity	0.7289	NPC477691
Intermediate Similarity	0.7284	NPC211565
Intermediate Similarity	0.7284	NPC60389
Intermediate Similarity	0.7278	NPC476191
Intermediate Similarity	0.7278	NPC76312
Intermediate Similarity	0.7273	NPC329427
Intermediate Similarity	0.7273	NPC66643
Intermediate Similarity	0.7273	NPC317601
Intermediate Similarity	0.7273	NPC108278
Intermediate Similarity	0.7267	NPC133407
Intermediate Similarity	0.7267	NPC71739
Intermediate Similarity	0.7267	NPC320847
Intermediate Similarity	0.7267	NPC28476
Intermediate Similarity	0.7267	NPC3221
Intermediate Similarity	0.7263	NPC195675
Intermediate Similarity	0.726	NPC51341
Intermediate Similarity	0.7255	NPC196621
Intermediate Similarity	0.7255	NPC278787
Intermediate Similarity	0.7255	NPC475880
Intermediate Similarity	0.7255	NPC7569
Intermediate Similarity	0.7239	NPC142863
Intermediate Similarity	0.7238	NPC316091
Intermediate Similarity	0.7237	NPC81261
Intermediate Similarity	0.7235	NPC472157
Intermediate Similarity	0.7233	NPC100675
Intermediate Similarity	0.7233	NPC183642
Intermediate Similarity	0.7233	NPC310370
Intermediate Similarity	0.723	NPC42644
Intermediate Similarity	0.7229	NPC477690
Intermediate Similarity	0.7226	NPC472591
Intermediate Similarity	0.7222	NPC134621
Intermediate Similarity	0.7222	NPC29577
Intermediate Similarity	0.7216	NPC86678
Intermediate Similarity	0.7215	NPC148738
Intermediate Similarity	0.7215	NPC319870
Intermediate Similarity	0.7215	NPC474943
Intermediate Similarity	0.7215	NPC475005
Intermediate Similarity	0.7215	NPC327612
Intermediate Similarity	0.7215	NPC73078
Intermediate Similarity	0.7212	NPC475890
Intermediate Similarity	0.7211	NPC67791
Intermediate Similarity	0.7211	NPC474874
Intermediate Similarity	0.7209	NPC49315
Intermediate Similarity	0.7197	NPC223616
Intermediate Similarity	0.7197	NPC90431
Intermediate Similarity	0.719	NPC206028
Intermediate Similarity	0.7184	NPC148480
Intermediate Similarity	0.7181	NPC49441
Intermediate Similarity	0.7178	NPC237208
Intermediate Similarity	0.7171	NPC223807
Intermediate Similarity	0.717	NPC475045
Intermediate Similarity	0.7169	NPC282294
Intermediate Similarity	0.7162	NPC129176
Intermediate Similarity	0.7162	NPC164852
Intermediate Similarity	0.7161	NPC307289
Intermediate Similarity	0.7161	NPC118253
Intermediate Similarity	0.716	NPC66404
Intermediate Similarity	0.716	NPC295696
Intermediate Similarity	0.716	NPC95123
Intermediate Similarity	0.7152	NPC477213
Intermediate Similarity	0.7152	NPC53305
Intermediate Similarity	0.7152	NPC257589
Intermediate Similarity	0.7152	NPC280767
Intermediate Similarity	0.7151	NPC470081
Intermediate Similarity	0.7143	NPC250755
Intermediate Similarity	0.7143	NPC470562
Intermediate Similarity	0.7143	NPC471449
Intermediate Similarity	0.7143	NPC107283
Intermediate Similarity	0.7143	NPC470725
Intermediate Similarity	0.7143	NPC105648
Intermediate Similarity	0.7143	NPC234956
Intermediate Similarity	0.7143	NPC125709
Intermediate Similarity	0.7143	NPC292385
Intermediate Similarity	0.7143	NPC474004
Intermediate Similarity	0.7143	NPC313386
Intermediate Similarity	0.7135	NPC298401
Intermediate Similarity	0.7134	NPC139839
Intermediate Similarity	0.7134	NPC281169
Intermediate Similarity	0.7134	NPC291119
Intermediate Similarity	0.7134	NPC152209
Intermediate Similarity	0.7134	NPC61284
Intermediate Similarity	0.7134	NPC113428
Intermediate Similarity	0.7133	NPC261992
Intermediate Similarity	0.7133	NPC248786
Intermediate Similarity	0.7133	NPC474920
Intermediate Similarity	0.7125	NPC166137
Intermediate Similarity	0.7125	NPC29599
Intermediate Similarity	0.7125	NPC282291
Intermediate Similarity	0.7125	NPC170812
Intermediate Similarity	0.7124	NPC2596
Intermediate Similarity	0.7123	NPC187993
Intermediate Similarity	0.7123	NPC238176
Intermediate Similarity	0.7123	NPC76308
Intermediate Similarity	0.7123	NPC325295
Intermediate Similarity	0.7117	NPC131766
Intermediate Similarity	0.7117	NPC287275
Intermediate Similarity	0.7112	NPC154720
Intermediate Similarity	0.711	NPC58653
Intermediate Similarity	0.711	NPC173352
Intermediate Similarity	0.7108	NPC227122
Intermediate Similarity	0.7105	NPC474476
Intermediate Similarity	0.7105	NPC92207
Intermediate Similarity	0.7105	NPC127937
Intermediate Similarity	0.7104	NPC470099
Intermediate Similarity	0.7104	NPC470100
Intermediate Similarity	0.7103	NPC473718
Intermediate Similarity	0.7102	NPC45112
Intermediate Similarity	0.7102	NPC134413
Intermediate Similarity	0.7102	NPC263507
Intermediate Similarity	0.7102	NPC271958
Intermediate Similarity	0.7102	NPC470560
Intermediate Similarity	0.7102	NPC474857
Intermediate Similarity	0.7099	NPC200207
Intermediate Similarity	0.7095	NPC478121
Intermediate Similarity	0.7095	NPC14177

Drug Structure

NPD2370 OpenBabel08211702172D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -3.4641 -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 1.7321 0.0000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 -0.0000 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 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 -3.4641 1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 -4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 15 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DND000063; DND000101
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9863447
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.04
ALogP	1.2421
MLogP	2.67
XLogP	4.331
HDA	2
HBD	2
Rotatable Bonds	11
TPSA	66.76
RO5 Violation	0