NPASS drugs

Drug Information

Drug ID:	NPD6690
Drug Name:
Molecular Formula:	C26H41NO
Canonical SMILES:	CCCCC/C=C/C/C=C/CCCCCCCC(=NC(c1ccccc1)C)O
Standard InCHI:	InChI=1S/C26H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28)/b8-7+,11-10+
Standard InCHIKey:	RWIUTHWKQHRQNP-ZDVGBALWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6690

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	73
0.1-0.2	664
0.2-0.3	4116
0.3-0.4	13329
0.4-0.5	9586
0.5-0.6	2525
0.6-0.7	466
0.7-0.8	101
0.8-0.85	9
0.85-0.9	11
0.9-0.95	2
0.95-1	8

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	0.9767	NPC209764
High Similarity	0.9767	NPC159178
High Similarity	0.9767	NPC471307
High Similarity	0.9767	NPC121872
High Similarity	0.9767	NPC74936
High Similarity	0.9767	NPC141139
High Similarity	0.9767	NPC78041
High Similarity	0.9651	NPC470877
High Similarity	0.9438	NPC471309
High Similarity	0.9022	NPC25565
High Similarity	0.8925	NPC475439
High Similarity	0.8925	NPC473501
High Similarity	0.871	NPC161972
High Similarity	0.871	NPC58674
High Similarity	0.871	NPC303045
High Similarity	0.8681	NPC316108
High Similarity	0.866	NPC471317
High Similarity	0.866	NPC471310
High Similarity	0.8587	NPC226438
High Similarity	0.8556	NPC473031
High Similarity	0.8526	NPC311242
Intermediate Similarity	0.8469	NPC202613
Intermediate Similarity	0.8462	NPC12429
Intermediate Similarity	0.8384	NPC194390
Intermediate Similarity	0.8384	NPC113326
Intermediate Similarity	0.8384	NPC88267
Intermediate Similarity	0.8384	NPC224610
Intermediate Similarity	0.8352	NPC471638
Intermediate Similarity	0.828	NPC172128
Intermediate Similarity	0.8	NPC245259
Intermediate Similarity	0.798	NPC12730
Intermediate Similarity	0.7872	NPC325441
Intermediate Similarity	0.7864	NPC327481
Intermediate Similarity	0.7849	NPC203076
Intermediate Similarity	0.7802	NPC14326
Intermediate Similarity	0.7778	NPC192623
Intermediate Similarity	0.7778	NPC471318
Intermediate Similarity	0.7767	NPC211551
Intermediate Similarity	0.7757	NPC474584
Intermediate Similarity	0.7708	NPC258627
Intermediate Similarity	0.7685	NPC35850
Intermediate Similarity	0.7685	NPC276949
Intermediate Similarity	0.7642	NPC258056
Intermediate Similarity	0.7615	NPC33742
Intermediate Similarity	0.76	NPC33168
Intermediate Similarity	0.7579	NPC198747
Intermediate Similarity	0.7573	NPC178681
Intermediate Similarity	0.7573	NPC164859
Intermediate Similarity	0.757	NPC319579
Intermediate Similarity	0.757	NPC474149
Intermediate Similarity	0.7553	NPC3210
Intermediate Similarity	0.7549	NPC469457
Intermediate Similarity	0.7545	NPC317254
Intermediate Similarity	0.7526	NPC78154
Intermediate Similarity	0.7524	NPC231705
Intermediate Similarity	0.75	NPC471319
Intermediate Similarity	0.75	NPC471320
Intermediate Similarity	0.7477	NPC470544
Intermediate Similarity	0.7475	NPC476483
Intermediate Similarity	0.7453	NPC142297
Intermediate Similarity	0.7444	NPC98269
Intermediate Similarity	0.7444	NPC325662
Intermediate Similarity	0.7411	NPC470545
Intermediate Similarity	0.7411	NPC254088
Intermediate Similarity	0.7411	NPC169328
Intermediate Similarity	0.7379	NPC228400
Intermediate Similarity	0.7379	NPC214200
Intermediate Similarity	0.7368	NPC471308
Intermediate Similarity	0.7368	NPC289330
Intermediate Similarity	0.7368	NPC160120
Intermediate Similarity	0.7368	NPC53596
Intermediate Similarity	0.7368	NPC17388
Intermediate Similarity	0.7345	NPC237420
Intermediate Similarity	0.7345	NPC470546
Intermediate Similarity	0.7345	NPC310467
Intermediate Similarity	0.7339	NPC329011
Intermediate Similarity	0.7333	NPC271642
Intermediate Similarity	0.7303	NPC299134
Intermediate Similarity	0.7297	NPC118202
Intermediate Similarity	0.7281	NPC283760
Intermediate Similarity	0.7238	NPC178902
Intermediate Similarity	0.7232	NPC197470
Intermediate Similarity	0.7232	NPC188010
Intermediate Similarity	0.7222	NPC98976
Intermediate Similarity	0.7217	NPC478014
Intermediate Similarity	0.7217	NPC45777
Intermediate Similarity	0.7217	NPC477061
Intermediate Similarity	0.7217	NPC478015
Intermediate Similarity	0.7217	NPC476990
Intermediate Similarity	0.7217	NPC478016
Intermediate Similarity	0.72	NPC265521
Intermediate Similarity	0.7196	NPC191215
Intermediate Similarity	0.7196	NPC274089
Intermediate Similarity	0.7193	NPC314992
Intermediate Similarity	0.7191	NPC244738
Intermediate Similarity	0.7184	NPC290515
Intermediate Similarity	0.7184	NPC108606
Intermediate Similarity	0.7184	NPC303611
Intermediate Similarity	0.7184	NPC164514
Intermediate Similarity	0.7184	NPC226096
Intermediate Similarity	0.7168	NPC2265
Intermediate Similarity	0.7168	NPC82963
Intermediate Similarity	0.7158	NPC15839
Intermediate Similarity	0.7155	NPC71684
Intermediate Similarity	0.7155	NPC202521
Intermediate Similarity	0.7128	NPC231986
Intermediate Similarity	0.7111	NPC112609
Intermediate Similarity	0.7111	NPC113000
Intermediate Similarity	0.7111	NPC122327
Intermediate Similarity	0.7105	NPC311737
Intermediate Similarity	0.7105	NPC38458
Intermediate Similarity	0.7094	NPC252878
Intermediate Similarity	0.7087	NPC293628
Intermediate Similarity	0.7087	NPC10781
Intermediate Similarity	0.7087	NPC122493
Intermediate Similarity	0.7079	NPC208302
Intermediate Similarity	0.7069	NPC190663
Intermediate Similarity	0.7064	NPC96224
Intermediate Similarity	0.7064	NPC24101
Intermediate Similarity	0.7034	NPC471315
Intermediate Similarity	0.7034	NPC46427
Intermediate Similarity	0.7034	NPC6975
Intermediate Similarity	0.7034	NPC471314
Intermediate Similarity	0.7033	NPC189371
Intermediate Similarity	0.703	NPC323164
Intermediate Similarity	0.7019	NPC322598
Intermediate Similarity	0.7018	NPC239357
Intermediate Similarity	0.7009	NPC147000
Intermediate Similarity	0.7009	NPC150254
Intermediate Similarity	0.7009	NPC304761
Intermediate Similarity	0.7009	NPC226778
Remote Similarity	0.6991	NPC470550
Remote Similarity	0.6991	NPC205652
Remote Similarity	0.699	NPC3371
Remote Similarity	0.6989	NPC12857
Remote Similarity	0.6981	NPC318154
Remote Similarity	0.6979	NPC119677
Remote Similarity	0.6979	NPC477770
Remote Similarity	0.6975	NPC22746
Remote Similarity	0.6966	NPC219246
Remote Similarity	0.6964	NPC273814
Remote Similarity	0.6949	NPC160493
Remote Similarity	0.6947	NPC307456
Remote Similarity	0.6944	NPC67043
Remote Similarity	0.6944	NPC476198
Remote Similarity	0.6931	NPC470926
Remote Similarity	0.6923	NPC80150
Remote Similarity	0.6923	NPC324569
Remote Similarity	0.6923	NPC108218
Remote Similarity	0.6923	NPC200964
Remote Similarity	0.6917	NPC47667
Remote Similarity	0.6917	NPC101719
Remote Similarity	0.6909	NPC153690
Remote Similarity	0.6903	NPC1986
Remote Similarity	0.6903	NPC474544
Remote Similarity	0.6893	NPC20142
Remote Similarity	0.6893	NPC108339
Remote Similarity	0.6893	NPC215351
Remote Similarity	0.6891	NPC472415
Remote Similarity	0.6891	NPC35996
Remote Similarity	0.6882	NPC290638
Remote Similarity	0.6881	NPC474804
Remote Similarity	0.6881	NPC474973
Remote Similarity	0.6881	NPC130898
Remote Similarity	0.687	NPC147957
Remote Similarity	0.686	NPC477937
Remote Similarity	0.6847	NPC292758
Remote Similarity	0.6847	NPC65855
Remote Similarity	0.6842	NPC184030
Remote Similarity	0.6842	NPC309279
Remote Similarity	0.6842	NPC164449
Remote Similarity	0.6833	NPC222466
Remote Similarity	0.6822	NPC327226
Remote Similarity	0.6809	NPC224544
Remote Similarity	0.6807	NPC474862
Remote Similarity	0.6807	NPC109151
Remote Similarity	0.6804	NPC146703
Remote Similarity	0.6804	NPC104070
Remote Similarity	0.6803	NPC319766
Remote Similarity	0.6789	NPC143516
Remote Similarity	0.6783	NPC101139
Remote Similarity	0.6778	NPC229235
Remote Similarity	0.6777	NPC4974
Remote Similarity	0.6777	NPC472414
Remote Similarity	0.6774	NPC139658
Remote Similarity	0.6748	NPC473322
Remote Similarity	0.6748	NPC111428
Remote Similarity	0.6735	NPC169016
Remote Similarity	0.6729	NPC289381
Remote Similarity	0.6729	NPC155847
Remote Similarity	0.6724	NPC285926
Remote Similarity	0.6724	NPC315276
Remote Similarity	0.6724	NPC14672
Remote Similarity	0.6721	NPC278097
Remote Similarity	0.6701	NPC73637
Remote Similarity	0.6701	NPC283012
Remote Similarity	0.6701	NPC121478
Remote Similarity	0.6701	NPC475199
Remote Similarity	0.6697	NPC275467
Remote Similarity	0.6696	NPC142599

Drug Structure

NPD6690 OpenBabel08211710072D 29 29 0 0 1 0 0 0 0 0999 V2000 -16.4545 -1.5000 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 -16.4545 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 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 -5.1962 0.0000 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 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 -4.3301 -0.5000 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 0.0000 1.0000 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 -0.5000 0.0000 C 0 0 3 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 26 27 2 3 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001567
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282142
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.32
ALogP	-0.9015
MLogP	4.1
XLogP	11.507
HDA	2
HBD	1
Rotatable Bonds	19
TPSA	32.59
RO5 Violation	2