NPASS drugs

Drug Information

Drug ID:	NPD111
Drug Name:	Cresol
Molecular Formula:	3C7H8O
Canonical SMILES:	Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O
Standard InCHI:	InChI=1S/3C7H8O/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h3*2-5,8H,1H3
Standard InCHIKey:	QTWJRLJHJPIABL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD111

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	138
0.1-0.2	1703
0.2-0.3	4805
0.3-0.4	9082
0.4-0.5	4703
0.5-0.6	6928
0.6-0.7	2687
0.7-0.8	644
0.8-0.85	119
0.85-0.9	48
0.9-0.95	24
0.95-1	9

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	1.0	NPC124436
High Similarity	0.9875	NPC248817
High Similarity	0.9753	NPC197783
High Similarity	0.975	NPC265146
High Similarity	0.9634	NPC23167
High Similarity	0.9634	NPC184169
High Similarity	0.963	NPC175313
High Similarity	0.9518	NPC113460
High Similarity	0.9518	NPC25493
High Similarity	0.9405	NPC123273
High Similarity	0.9405	NPC242240
High Similarity	0.9405	NPC280347
High Similarity	0.9405	NPC177420
High Similarity	0.9405	NPC98772
High Similarity	0.9405	NPC258219
High Similarity	0.9405	NPC318325
High Similarity	0.939	NPC286904
High Similarity	0.939	NPC150837
High Similarity	0.9294	NPC55561
High Similarity	0.9286	NPC104216
High Similarity	0.9186	NPC155908
High Similarity	0.9186	NPC304541
High Similarity	0.9186	NPC270547
High Similarity	0.9186	NPC204210
High Similarity	0.9167	NPC307235
High Similarity	0.9167	NPC407
High Similarity	0.908	NPC325292
High Similarity	0.908	NPC138117
High Similarity	0.908	NPC181709
High Similarity	0.907	NPC300017
High Similarity	0.907	NPC300478
High Similarity	0.9059	NPC27974
High Similarity	0.9048	NPC155393
High Similarity	0.8977	NPC316301
High Similarity	0.8977	NPC27323
High Similarity	0.8966	NPC45040
High Similarity	0.8953	NPC70436
High Similarity	0.8876	NPC107522
High Similarity	0.8876	NPC26244
High Similarity	0.8876	NPC313650
High Similarity	0.8876	NPC8392
High Similarity	0.8851	NPC151764
High Similarity	0.8837	NPC19680
High Similarity	0.8778	NPC473388
High Similarity	0.8764	NPC128062
High Similarity	0.8764	NPC32977
High Similarity	0.8764	NPC151715
High Similarity	0.8764	NPC81010
High Similarity	0.875	NPC306074
High Similarity	0.875	NPC231150
High Similarity	0.8681	NPC225464
High Similarity	0.8681	NPC77492
High Similarity	0.8681	NPC260000
High Similarity	0.8667	NPC286006
High Similarity	0.8667	NPC274678
High Similarity	0.8652	NPC210497
High Similarity	0.8652	NPC29373
High Similarity	0.8652	NPC3358
High Similarity	0.8652	NPC94139
High Similarity	0.8652	NPC147284
High Similarity	0.8652	NPC55903
High Similarity	0.8652	NPC306884
High Similarity	0.8652	NPC162314
High Similarity	0.8636	NPC47950
High Similarity	0.8636	NPC192
High Similarity	0.8636	NPC312304
High Similarity	0.8608	NPC100980
High Similarity	0.8587	NPC92730
High Similarity	0.8587	NPC128723
High Similarity	0.8587	NPC122005
High Similarity	0.8587	NPC80027
High Similarity	0.8587	NPC252821
High Similarity	0.8587	NPC171843
High Similarity	0.8587	NPC280869
High Similarity	0.8571	NPC82664
High Similarity	0.8571	NPC202986
High Similarity	0.8571	NPC216520
High Similarity	0.8571	NPC132271
High Similarity	0.8571	NPC292730
High Similarity	0.8556	NPC152415
High Similarity	0.8556	NPC245187
Intermediate Similarity	0.8495	NPC225506
Intermediate Similarity	0.8495	NPC155847
Intermediate Similarity	0.8495	NPC253746
Intermediate Similarity	0.8495	NPC289381
Intermediate Similarity	0.8478	NPC107619
Intermediate Similarity	0.8478	NPC32674
Intermediate Similarity	0.8478	NPC201967
Intermediate Similarity	0.8478	NPC109955
Intermediate Similarity	0.8462	NPC144682
Intermediate Similarity	0.8444	NPC271440
Intermediate Similarity	0.8444	NPC295295
Intermediate Similarity	0.8404	NPC472585
Intermediate Similarity	0.8404	NPC101025
Intermediate Similarity	0.8404	NPC471578
Intermediate Similarity	0.8387	NPC245561
Intermediate Similarity	0.8387	NPC132078
Intermediate Similarity	0.8387	NPC131587
Intermediate Similarity	0.8387	NPC130193
Intermediate Similarity	0.8387	NPC216468
Intermediate Similarity	0.8387	NPC125732
Intermediate Similarity	0.8387	NPC51333
Intermediate Similarity	0.8387	NPC275104
Intermediate Similarity	0.8387	NPC78119
Intermediate Similarity	0.837	NPC312132
Intermediate Similarity	0.837	NPC259512
Intermediate Similarity	0.8352	NPC289769
Intermediate Similarity	0.8352	NPC76938
Intermediate Similarity	0.8316	NPC196479
Intermediate Similarity	0.8316	NPC62351
Intermediate Similarity	0.8316	NPC304638
Intermediate Similarity	0.8316	NPC178902
Intermediate Similarity	0.8315	NPC8002
Intermediate Similarity	0.8315	NPC99886
Intermediate Similarity	0.8315	NPC259134
Intermediate Similarity	0.8315	NPC177844
Intermediate Similarity	0.8298	NPC29601
Intermediate Similarity	0.8298	NPC161571
Intermediate Similarity	0.8298	NPC223393
Intermediate Similarity	0.8298	NPC248573
Intermediate Similarity	0.8298	NPC211885
Intermediate Similarity	0.8298	NPC213730
Intermediate Similarity	0.8298	NPC275053
Intermediate Similarity	0.8298	NPC52472
Intermediate Similarity	0.828	NPC79241
Intermediate Similarity	0.828	NPC152097
Intermediate Similarity	0.828	NPC475078
Intermediate Similarity	0.828	NPC474073
Intermediate Similarity	0.828	NPC6597
Intermediate Similarity	0.8261	NPC32714
Intermediate Similarity	0.8261	NPC222146
Intermediate Similarity	0.8261	NPC257182
Intermediate Similarity	0.8261	NPC246679
Intermediate Similarity	0.8229	NPC79672
Intermediate Similarity	0.8229	NPC52087
Intermediate Similarity	0.8229	NPC474603
Intermediate Similarity	0.8229	NPC120719
Intermediate Similarity	0.8229	NPC12987
Intermediate Similarity	0.8222	NPC71853
Intermediate Similarity	0.8211	NPC40258
Intermediate Similarity	0.8211	NPC7686
Intermediate Similarity	0.8211	NPC110764
Intermediate Similarity	0.8211	NPC91461
Intermediate Similarity	0.8193	NPC65517
Intermediate Similarity	0.8191	NPC33675
Intermediate Similarity	0.8191	NPC299762
Intermediate Similarity	0.8191	NPC260775
Intermediate Similarity	0.8191	NPC100870
Intermediate Similarity	0.8172	NPC283711
Intermediate Similarity	0.8144	NPC233396
Intermediate Similarity	0.8144	NPC127676
Intermediate Similarity	0.8144	NPC303141
Intermediate Similarity	0.8144	NPC138942
Intermediate Similarity	0.8144	NPC154899
Intermediate Similarity	0.8132	NPC321956
Intermediate Similarity	0.8125	NPC135784
Intermediate Similarity	0.8125	NPC470202
Intermediate Similarity	0.8125	NPC305205
Intermediate Similarity	0.8125	NPC168829
Intermediate Similarity	0.8125	NPC68269
Intermediate Similarity	0.8118	NPC133050
Intermediate Similarity	0.8105	NPC72729
Intermediate Similarity	0.8105	NPC129373
Intermediate Similarity	0.8105	NPC130756
Intermediate Similarity	0.8105	NPC166761
Intermediate Similarity	0.8105	NPC12931
Intermediate Similarity	0.8105	NPC174911
Intermediate Similarity	0.8105	NPC248396
Intermediate Similarity	0.8105	NPC48730
Intermediate Similarity	0.8105	NPC70677
Intermediate Similarity	0.8085	NPC88420
Intermediate Similarity	0.8085	NPC156313
Intermediate Similarity	0.8085	NPC291789
Intermediate Similarity	0.8085	NPC140619
Intermediate Similarity	0.8072	NPC66655
Intermediate Similarity	0.8061	NPC477814
Intermediate Similarity	0.8061	NPC6984
Intermediate Similarity	0.8061	NPC135464
Intermediate Similarity	0.8061	NPC113457
Intermediate Similarity	0.8061	NPC92623
Intermediate Similarity	0.8061	NPC271274
Intermediate Similarity	0.8061	NPC231705
Intermediate Similarity	0.8041	NPC12278
Intermediate Similarity	0.8041	NPC254965
Intermediate Similarity	0.8041	NPC8931
Intermediate Similarity	0.8041	NPC288411
Intermediate Similarity	0.8041	NPC30506
Intermediate Similarity	0.8041	NPC119860
Intermediate Similarity	0.8041	NPC120693
Intermediate Similarity	0.8041	NPC261573
Intermediate Similarity	0.8041	NPC471511
Intermediate Similarity	0.8041	NPC327811
Intermediate Similarity	0.8023	NPC103326
Intermediate Similarity	0.8023	NPC87299
Intermediate Similarity	0.8023	NPC329319
Intermediate Similarity	0.8023	NPC99394
Intermediate Similarity	0.8021	NPC80800
Intermediate Similarity	0.8021	NPC94343
Intermediate Similarity	0.8021	NPC51633
Intermediate Similarity	0.8021	NPC252105

Drug Structure

NPD111 OpenBabel08201723032D 27 27 0 0 0 0 0 0 0 0999 V2000 1.3660 -0.5000 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 0.5000 -2.0000 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 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	108.06
ALogP	0.1817
MLogP	2.12
XLogP	2.367
HDA	0
HBD	1
Rotatable Bonds	2
TPSA	20.23
RO5 Violation	0