NPASS drugs

Drug Information

Drug ID:	NPD4220
Drug Name:	peretinoin (oral), Kowa
Molecular Formula:	C20H30O2
Canonical SMILES:	C/C(=CC=CC(=CC(=O)O)C)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+
Standard InCHIKey:	UUBHZHZSIKRVIV-KCXSXWJSSA-N
Max Developmental Stage:	Pre-registration
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4220

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	49
0.1-0.2	2076
0.2-0.3	12543
0.3-0.4	10831
0.4-0.5	3828
0.5-0.6	1154
0.6-0.7	352
0.7-0.8	51
0.8-0.85	2
0.85-0.9	1
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	0.913	NPC308331
High Similarity	0.9111	NPC304079
High Similarity	0.9111	NPC6963
High Similarity	0.8776	NPC43053
Intermediate Similarity	0.82	NPC221467
Intermediate Similarity	0.8043	NPC221250
Intermediate Similarity	0.7959	NPC128280
Intermediate Similarity	0.7925	NPC474127
Intermediate Similarity	0.7895	NPC329416
Intermediate Similarity	0.7895	NPC326645
Intermediate Similarity	0.7895	NPC317177
Intermediate Similarity	0.7895	NPC317025
Intermediate Similarity	0.7826	NPC8270
Intermediate Similarity	0.7818	NPC129150
Intermediate Similarity	0.7818	NPC294938
Intermediate Similarity	0.7755	NPC270706
Intermediate Similarity	0.7679	NPC254095
Intermediate Similarity	0.7679	NPC223679
Intermediate Similarity	0.7636	NPC324224
Intermediate Similarity	0.7636	NPC472808
Intermediate Similarity	0.7593	NPC478120
Intermediate Similarity	0.7551	NPC138935
Intermediate Similarity	0.7544	NPC82465
Intermediate Similarity	0.75	NPC471566
Intermediate Similarity	0.75	NPC293437
Intermediate Similarity	0.75	NPC471565
Intermediate Similarity	0.75	NPC283502
Intermediate Similarity	0.75	NPC249850
Intermediate Similarity	0.75	NPC135863
Intermediate Similarity	0.7455	NPC478117
Intermediate Similarity	0.7391	NPC63598
Intermediate Similarity	0.7368	NPC21946
Intermediate Similarity	0.7333	NPC308418
Intermediate Similarity	0.7273	NPC218486
Intermediate Similarity	0.7273	NPC322461
Intermediate Similarity	0.7258	NPC254886
Intermediate Similarity	0.7255	NPC197467
Intermediate Similarity	0.7255	NPC87137
Intermediate Similarity	0.7213	NPC471556
Intermediate Similarity	0.7193	NPC472445
Intermediate Similarity	0.7193	NPC44542
Intermediate Similarity	0.717	NPC236338
Intermediate Similarity	0.7167	NPC473737
Intermediate Similarity	0.7143	NPC102879
Intermediate Similarity	0.7097	NPC255781
Intermediate Similarity	0.7097	NPC308294
Intermediate Similarity	0.7097	NPC142423
Intermediate Similarity	0.7069	NPC471619
Intermediate Similarity	0.7069	NPC474084
Intermediate Similarity	0.7069	NPC189700
Intermediate Similarity	0.7059	NPC26600
Intermediate Similarity	0.7059	NPC47946
Intermediate Similarity	0.7059	NPC117572
Intermediate Similarity	0.7031	NPC236208
Intermediate Similarity	0.7018	NPC325977
Intermediate Similarity	0.7	NPC270796
Intermediate Similarity	0.7	NPC116934
Remote Similarity	0.6981	NPC267110
Remote Similarity	0.6949	NPC322186
Remote Similarity	0.6949	NPC322002
Remote Similarity	0.6939	NPC269823
Remote Similarity	0.6935	NPC7940
Remote Similarity	0.6923	NPC59558
Remote Similarity	0.6909	NPC106531
Remote Similarity	0.6885	NPC210303
Remote Similarity	0.6885	NPC322457
Remote Similarity	0.6885	NPC68110
Remote Similarity	0.6885	NPC179087
Remote Similarity	0.6885	NPC44343
Remote Similarity	0.6885	NPC77891
Remote Similarity	0.6875	NPC255042
Remote Similarity	0.6875	NPC103213
Remote Similarity	0.6875	NPC182840
Remote Similarity	0.6875	NPC29091
Remote Similarity	0.6852	NPC15789
Remote Similarity	0.6833	NPC327112
Remote Similarity	0.6833	NPC130953
Remote Similarity	0.6825	NPC315115
Remote Similarity	0.6825	NPC146811
Remote Similarity	0.6818	NPC316185
Remote Similarity	0.6809	NPC107877
Remote Similarity	0.68	NPC213538
Remote Similarity	0.68	NPC206906
Remote Similarity	0.68	NPC256766
Remote Similarity	0.6792	NPC91495
Remote Similarity	0.6786	NPC61177
Remote Similarity	0.6739	NPC60675
Remote Similarity	0.6739	NPC297363
Remote Similarity	0.6731	NPC140501
Remote Similarity	0.6731	NPC160628
Remote Similarity	0.6727	NPC178586
Remote Similarity	0.6727	NPC48162
Remote Similarity	0.6727	NPC15129
Remote Similarity	0.6724	NPC221763
Remote Similarity	0.6721	NPC26810
Remote Similarity	0.6721	NPC55376
Remote Similarity	0.6716	NPC12815
Remote Similarity	0.6716	NPC215745
Remote Similarity	0.6716	NPC238948
Remote Similarity	0.6667	NPC318306
Remote Similarity	0.6667	NPC329550
Remote Similarity	0.6667	NPC107258
Remote Similarity	0.6667	NPC5413
Remote Similarity	0.6667	NPC222852
Remote Similarity	0.6667	NPC269615
Remote Similarity	0.6667	NPC282760
Remote Similarity	0.6667	NPC189677
Remote Similarity	0.6667	NPC234084
Remote Similarity	0.6667	NPC329249
Remote Similarity	0.6667	NPC135698
Remote Similarity	0.6667	NPC149821
Remote Similarity	0.6667	NPC15912
Remote Similarity	0.6667	NPC220766
Remote Similarity	0.6667	NPC133600
Remote Similarity	0.6618	NPC315843
Remote Similarity	0.6618	NPC470686
Remote Similarity	0.6618	NPC227396
Remote Similarity	0.6615	NPC474823
Remote Similarity	0.6615	NPC313444
Remote Similarity	0.6613	NPC155849
Remote Similarity	0.6613	NPC2328
Remote Similarity	0.661	NPC212730
Remote Similarity	0.661	NPC265551
Remote Similarity	0.661	NPC71755
Remote Similarity	0.661	NPC268185
Remote Similarity	0.6607	NPC208638
Remote Similarity	0.6607	NPC191643
Remote Similarity	0.6604	NPC180575
Remote Similarity	0.6562	NPC242945
Remote Similarity	0.6562	NPC37382
Remote Similarity	0.6562	NPC191233
Remote Similarity	0.6562	NPC259156
Remote Similarity	0.6557	NPC122521
Remote Similarity	0.6557	NPC98519
Remote Similarity	0.6557	NPC328311
Remote Similarity	0.6557	NPC251042
Remote Similarity	0.6557	NPC174447
Remote Similarity	0.6552	NPC173157
Remote Similarity	0.6552	NPC470963
Remote Similarity	0.6552	NPC146551
Remote Similarity	0.6552	NPC474513
Remote Similarity	0.6552	NPC474913
Remote Similarity	0.6552	NPC152668
Remote Similarity	0.6545	NPC27264
Remote Similarity	0.6545	NPC328784
Remote Similarity	0.6545	NPC225974
Remote Similarity	0.6545	NPC20934
Remote Similarity	0.6545	NPC474460
Remote Similarity	0.6545	NPC59051
Remote Similarity	0.6545	NPC291437
Remote Similarity	0.6545	NPC288381
Remote Similarity	0.6538	NPC12907
Remote Similarity	0.6538	NPC477686
Remote Similarity	0.6531	NPC15934
Remote Similarity	0.6515	NPC475004
Remote Similarity	0.6515	NPC151481
Remote Similarity	0.6515	NPC143396
Remote Similarity	0.65	NPC34416
Remote Similarity	0.6491	NPC477780
Remote Similarity	0.6491	NPC477781
Remote Similarity	0.6481	NPC207292
Remote Similarity	0.6481	NPC128520
Remote Similarity	0.6471	NPC67761
Remote Similarity	0.6471	NPC180871
Remote Similarity	0.6471	NPC88079
Remote Similarity	0.6471	NPC194586
Remote Similarity	0.6471	NPC51758
Remote Similarity	0.6471	NPC68889
Remote Similarity	0.6471	NPC208936
Remote Similarity	0.6471	NPC108494
Remote Similarity	0.6471	NPC209279
Remote Similarity	0.6471	NPC57923
Remote Similarity	0.6462	NPC132286
Remote Similarity	0.6462	NPC225272
Remote Similarity	0.6452	NPC64985
Remote Similarity	0.6452	NPC40082
Remote Similarity	0.6441	NPC150717
Remote Similarity	0.6441	NPC245002
Remote Similarity	0.6441	NPC470964
Remote Similarity	0.6441	NPC86948
Remote Similarity	0.6441	NPC18951
Remote Similarity	0.6441	NPC311648
Remote Similarity	0.6441	NPC51846
Remote Similarity	0.6429	NPC4492
Remote Similarity	0.6429	NPC148056
Remote Similarity	0.6429	NPC71053
Remote Similarity	0.6429	NPC59408
Remote Similarity	0.6429	NPC51391
Remote Similarity	0.6418	NPC315597
Remote Similarity	0.6418	NPC316029
Remote Similarity	0.6418	NPC476037
Remote Similarity	0.6415	NPC474362
Remote Similarity	0.6415	NPC191337
Remote Similarity	0.6415	NPC474202
Remote Similarity	0.6406	NPC182794
Remote Similarity	0.6406	NPC323045
Remote Similarity	0.6406	NPC136164
Remote Similarity	0.6406	NPC273600
Remote Similarity	0.6406	NPC317881
Remote Similarity	0.6406	NPC255863

Drug Structure

NPD4220 OpenBabel08211704332D 23 22 0 0 0 0 0 0 0 0999 V2000 9.5263 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -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 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 10.3923 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010843
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	302.22
ALogP	5.0561
MLogP	3.44
XLogP	6.222
HDA	2
HBD	1
Rotatable Bonds	15
TPSA	37.3
RO5 Violation	1