NPASS drugs

Drug Information

Drug ID:	NPD4105
Drug Name:	Difemerine
Molecular Formula:	C20H25NO3
Canonical SMILES:	CN(CC(OC(=O)C(c1ccccc1)(c1ccccc1)O)(C)C)C
Standard InCHI:	InChI=1S/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3
Standard InCHIKey:	WJIZVQNUJVMJAZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4105

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	85
0.1-0.2	474
0.2-0.3	1637
0.3-0.4	4414
0.4-0.5	10360
0.5-0.6	11584
0.6-0.7	2236
0.7-0.8	99
0.8-0.85	1
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	0.8175	NPC65310
Intermediate Similarity	0.7913	NPC160382
Intermediate Similarity	0.7565	NPC160548
Intermediate Similarity	0.7565	NPC175852
Intermediate Similarity	0.7565	NPC210529
Intermediate Similarity	0.7537	NPC313663
Intermediate Similarity	0.75	NPC156648
Intermediate Similarity	0.7462	NPC14141
Intermediate Similarity	0.7462	NPC471466
Intermediate Similarity	0.7438	NPC281604
Intermediate Similarity	0.7436	NPC316797
Intermediate Similarity	0.7405	NPC474847
Intermediate Similarity	0.7405	NPC4974
Intermediate Similarity	0.7398	NPC158282
Intermediate Similarity	0.7377	NPC158854
Intermediate Similarity	0.7333	NPC45191
Intermediate Similarity	0.7333	NPC105899
Intermediate Similarity	0.7328	NPC285394
Intermediate Similarity	0.7317	NPC95126
Intermediate Similarity	0.7317	NPC475002
Intermediate Similarity	0.7311	NPC255676
Intermediate Similarity	0.7308	NPC84281
Intermediate Similarity	0.7308	NPC213126
Intermediate Similarity	0.7308	NPC317474
Intermediate Similarity	0.7308	NPC291027
Intermediate Similarity	0.7308	NPC169485
Intermediate Similarity	0.7299	NPC475598
Intermediate Similarity	0.7299	NPC79465
Intermediate Similarity	0.7299	NPC90194
Intermediate Similarity	0.7299	NPC76785
Intermediate Similarity	0.7299	NPC476102
Intermediate Similarity	0.7299	NPC474811
Intermediate Similarity	0.7299	NPC474787
Intermediate Similarity	0.7299	NPC273907
Intermediate Similarity	0.7299	NPC474855
Intermediate Similarity	0.7299	NPC151706
Intermediate Similarity	0.7299	NPC9687
Intermediate Similarity	0.7299	NPC475318
Intermediate Similarity	0.7299	NPC293377
Intermediate Similarity	0.7299	NPC118099
Intermediate Similarity	0.7299	NPC260045
Intermediate Similarity	0.7299	NPC49577
Intermediate Similarity	0.7244	NPC212891
Intermediate Similarity	0.7231	NPC476184
Intermediate Similarity	0.7231	NPC476281
Intermediate Similarity	0.7185	NPC69496
Intermediate Similarity	0.7185	NPC217431
Intermediate Similarity	0.7168	NPC9822
Intermediate Similarity	0.7164	NPC199738
Intermediate Similarity	0.7164	NPC210950
Intermediate Similarity	0.7154	NPC243059
Intermediate Similarity	0.7154	NPC190663
Intermediate Similarity	0.7154	NPC476183
Intermediate Similarity	0.7154	NPC80150
Intermediate Similarity	0.7154	NPC280827
Intermediate Similarity	0.7153	NPC245836
Intermediate Similarity	0.7153	NPC233910
Intermediate Similarity	0.7143	NPC322387
Intermediate Similarity	0.7132	NPC311091
Intermediate Similarity	0.7132	NPC471033
Intermediate Similarity	0.7121	NPC476278
Intermediate Similarity	0.712	NPC66208
Intermediate Similarity	0.7119	NPC229242
Intermediate Similarity	0.7119	NPC322598
Intermediate Similarity	0.7107	NPC249067
Intermediate Similarity	0.7105	NPC86670
Intermediate Similarity	0.7105	NPC70940
Intermediate Similarity	0.7105	NPC274455
Intermediate Similarity	0.7099	NPC56634
Intermediate Similarity	0.7097	NPC65855
Intermediate Similarity	0.7097	NPC292758
Intermediate Similarity	0.7087	NPC221275
Intermediate Similarity	0.7087	NPC186933
Intermediate Similarity	0.7087	NPC469509
Intermediate Similarity	0.7083	NPC304873
Intermediate Similarity	0.7083	NPC25458
Intermediate Similarity	0.7083	NPC318154
Intermediate Similarity	0.7068	NPC476260
Intermediate Similarity	0.7068	NPC476241
Intermediate Similarity	0.7063	NPC48525
Intermediate Similarity	0.7059	NPC325497
Intermediate Similarity	0.7059	NPC217621
Intermediate Similarity	0.7054	NPC76308
Intermediate Similarity	0.7054	NPC325295
Intermediate Similarity	0.7054	NPC45794
Intermediate Similarity	0.7049	NPC269457
Intermediate Similarity	0.7049	NPC476198
Intermediate Similarity	0.7045	NPC142577
Intermediate Similarity	0.7045	NPC160493
Intermediate Similarity	0.7043	NPC317645
Intermediate Similarity	0.7025	NPC329556
Intermediate Similarity	0.7016	NPC31274
Intermediate Similarity	0.7016	NPC318327
Intermediate Similarity	0.7015	NPC476179
Intermediate Similarity	0.7015	NPC295664
Intermediate Similarity	0.7015	NPC476125
Intermediate Similarity	0.7009	NPC172925
Intermediate Similarity	0.7	NPC127741
Intermediate Similarity	0.7	NPC228400
Intermediate Similarity	0.7	NPC214200
Remote Similarity	0.6992	NPC108286
Remote Similarity	0.6992	NPC136962
Remote Similarity	0.6985	NPC472707
Remote Similarity	0.6985	NPC296712
Remote Similarity	0.6984	NPC234376
Remote Similarity	0.6975	NPC271475
Remote Similarity	0.6967	NPC269644
Remote Similarity	0.6967	NPC8931
Remote Similarity	0.6967	NPC261573
Remote Similarity	0.6967	NPC120693
Remote Similarity	0.6964	NPC95965
Remote Similarity	0.6963	NPC136453
Remote Similarity	0.6953	NPC93181
Remote Similarity	0.695	NPC316906
Remote Similarity	0.6949	NPC3371
Remote Similarity	0.6937	NPC285773
Remote Similarity	0.6937	NPC44830
Remote Similarity	0.6935	NPC249811
Remote Similarity	0.693	NPC329064
Remote Similarity	0.6929	NPC128368
Remote Similarity	0.6929	NPC202743
Remote Similarity	0.6929	NPC265002
Remote Similarity	0.6917	NPC26285
Remote Similarity	0.6912	NPC71933
Remote Similarity	0.6912	NPC239990
Remote Similarity	0.6912	NPC476353
Remote Similarity	0.6912	NPC89923
Remote Similarity	0.6912	NPC105114
Remote Similarity	0.6912	NPC152850
Remote Similarity	0.6911	NPC67043
Remote Similarity	0.6911	NPC13495
Remote Similarity	0.6906	NPC108553
Remote Similarity	0.6905	NPC476003
Remote Similarity	0.6891	NPC289201
Remote Similarity	0.6891	NPC253423
Remote Similarity	0.6891	NPC270654
Remote Similarity	0.6889	NPC57607
Remote Similarity	0.6875	NPC95429
Remote Similarity	0.6875	NPC172525
Remote Similarity	0.6875	NPC153053
Remote Similarity	0.6875	NPC474363
Remote Similarity	0.6866	NPC469927
Remote Similarity	0.6864	NPC206764
Remote Similarity	0.686	NPC469481
Remote Similarity	0.686	NPC42211
Remote Similarity	0.686	NPC225079
Remote Similarity	0.686	NPC52472
Remote Similarity	0.6857	NPC173034
Remote Similarity	0.6855	NPC474376
Remote Similarity	0.6855	NPC475203
Remote Similarity	0.6855	NPC472316
Remote Similarity	0.6855	NPC472315
Remote Similarity	0.6855	NPC188677
Remote Similarity	0.685	NPC321852
Remote Similarity	0.6846	NPC242764
Remote Similarity	0.6846	NPC105141
Remote Similarity	0.6846	NPC128249
Remote Similarity	0.6838	NPC79608
Remote Similarity	0.6835	NPC275538
Remote Similarity	0.6829	NPC280616
Remote Similarity	0.6829	NPC242913
Remote Similarity	0.6829	NPC171831
Remote Similarity	0.6829	NPC19136
Remote Similarity	0.6825	NPC326187
Remote Similarity	0.6822	NPC221870
Remote Similarity	0.6818	NPC204784
Remote Similarity	0.6818	NPC319950
Remote Similarity	0.6815	NPC236981
Remote Similarity	0.6815	NPC85511
Remote Similarity	0.6814	NPC294134
Remote Similarity	0.6812	NPC325651
Remote Similarity	0.6812	NPC301857
Remote Similarity	0.681	NPC62765
Remote Similarity	0.681	NPC84288
Remote Similarity	0.6806	NPC251439
Remote Similarity	0.6803	NPC284477
Remote Similarity	0.6797	NPC272524
Remote Similarity	0.6791	NPC167323
Remote Similarity	0.6791	NPC269923
Remote Similarity	0.6791	NPC472271
Remote Similarity	0.6788	NPC305717
Remote Similarity	0.6786	NPC288903
Remote Similarity	0.6786	NPC244866
Remote Similarity	0.678	NPC261181
Remote Similarity	0.678	NPC34243
Remote Similarity	0.6777	NPC474308
Remote Similarity	0.6777	NPC12730
Remote Similarity	0.6777	NPC245561
Remote Similarity	0.6777	NPC118343
Remote Similarity	0.6774	NPC209632
Remote Similarity	0.6772	NPC319579
Remote Similarity	0.6772	NPC63345
Remote Similarity	0.6772	NPC474057
Remote Similarity	0.6772	NPC21162
Remote Similarity	0.6772	NPC260818
Remote Similarity	0.6769	NPC210531
Remote Similarity	0.6769	NPC51345
Remote Similarity	0.6767	NPC473243
Remote Similarity	0.6765	NPC246166
Remote Similarity	0.6765	NPC85565

Drug Structure

NPD4105 OpenBabel08211704332D 25 26 0 0 0 0 0 0 0 0999 V2000 0.1340 3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 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 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 23 25 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	327.18
ALogP	-0.0128
MLogP	3.22
XLogP	5.54
HDA	4
HBD	1
Rotatable Bonds	12
TPSA	49.77
RO5 Violation	1