NPASS drugs

Drug Information

Drug ID:	NPD4095
Drug Name:
Molecular Formula:	C20H25NO
Canonical SMILES:	OC(c1ccccc1)C1CCN(CC1)CCc1ccccc1
Standard InCHI:	InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2
Standard InCHIKey:	AXNGJCOYCMDPQG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4095

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	96
0.1-0.2	663
0.2-0.3	2159
0.3-0.4	8237
0.4-0.5	10927
0.5-0.6	7411
0.6-0.7	1263
0.7-0.8	127
0.8-0.85	5
0.85-0.9	0
0.9-0.95	2
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	0.9231	NPC292758
High Similarity	0.9231	NPC65855
Intermediate Similarity	0.8462	NPC228400
Intermediate Similarity	0.8462	NPC214200
Intermediate Similarity	0.8376	NPC307020
Intermediate Similarity	0.8067	NPC285394
Intermediate Similarity	0.8037	NPC327226
Intermediate Similarity	0.7982	NPC211551
Intermediate Similarity	0.7981	NPC20142
Intermediate Similarity	0.7981	NPC215351
Intermediate Similarity	0.789	NPC150254
Intermediate Similarity	0.789	NPC147000
Intermediate Similarity	0.789	NPC304761
Intermediate Similarity	0.789	NPC226778
Intermediate Similarity	0.784	NPC313663
Intermediate Similarity	0.7778	NPC316797
Intermediate Similarity	0.7757	NPC303611
Intermediate Similarity	0.7757	NPC108606
Intermediate Similarity	0.7757	NPC290515
Intermediate Similarity	0.7757	NPC164514
Intermediate Similarity	0.7757	NPC226096
Intermediate Similarity	0.7731	NPC326232
Intermediate Similarity	0.77	NPC304538
Intermediate Similarity	0.7677	NPC283012
Intermediate Similarity	0.7677	NPC475199
Intermediate Similarity	0.7624	NPC99482
Intermediate Similarity	0.7576	NPC117180
Intermediate Similarity	0.75	NPC33168
Intermediate Similarity	0.75	NPC103326
Intermediate Similarity	0.75	NPC99394
Intermediate Similarity	0.75	NPC329319
Intermediate Similarity	0.75	NPC87299
Intermediate Similarity	0.7476	NPC211237
Intermediate Similarity	0.7475	NPC184030
Intermediate Similarity	0.7475	NPC164449
Intermediate Similarity	0.7455	NPC289381
Intermediate Similarity	0.7455	NPC155847
Intermediate Similarity	0.7402	NPC126859
Intermediate Similarity	0.7402	NPC89769
Intermediate Similarity	0.7402	NPC259665
Intermediate Similarity	0.7391	NPC24777
Intermediate Similarity	0.7381	NPC66177
Intermediate Similarity	0.7381	NPC268763
Intermediate Similarity	0.7381	NPC8305
Intermediate Similarity	0.7364	NPC216468
Intermediate Similarity	0.7364	NPC51333
Intermediate Similarity	0.7364	NPC132078
Intermediate Similarity	0.7364	NPC78119
Intermediate Similarity	0.736	NPC65310
Intermediate Similarity	0.7333	NPC199567
Intermediate Similarity	0.7327	NPC73637
Intermediate Similarity	0.7327	NPC121478
Intermediate Similarity	0.7323	NPC124802
Intermediate Similarity	0.7315	NPC58674
Intermediate Similarity	0.7308	NPC260045
Intermediate Similarity	0.7308	NPC474787
Intermediate Similarity	0.7308	NPC293377
Intermediate Similarity	0.7308	NPC476102
Intermediate Similarity	0.7308	NPC118099
Intermediate Similarity	0.7308	NPC90194
Intermediate Similarity	0.7308	NPC475318
Intermediate Similarity	0.7308	NPC49577
Intermediate Similarity	0.7308	NPC273907
Intermediate Similarity	0.7308	NPC474811
Intermediate Similarity	0.7308	NPC79465
Intermediate Similarity	0.7308	NPC475598
Intermediate Similarity	0.7308	NPC151706
Intermediate Similarity	0.7308	NPC9687
Intermediate Similarity	0.7308	NPC474855
Intermediate Similarity	0.7308	NPC76785
Intermediate Similarity	0.7304	NPC96224
Intermediate Similarity	0.7304	NPC24101
Intermediate Similarity	0.7297	NPC469457
Intermediate Similarity	0.7297	NPC213730
Intermediate Similarity	0.7297	NPC294741
Intermediate Similarity	0.7295	NPC321133
Intermediate Similarity	0.729	NPC265521
Intermediate Similarity	0.7288	NPC474544
Intermediate Similarity	0.7288	NPC1986
Intermediate Similarity	0.7264	NPC172128
Intermediate Similarity	0.7248	NPC21959
Intermediate Similarity	0.7244	NPC469666
Intermediate Similarity	0.7232	NPC91461
Intermediate Similarity	0.7232	NPC40258
Intermediate Similarity	0.7232	NPC7686
Intermediate Similarity	0.7212	NPC203076
Intermediate Similarity	0.7212	NPC93843
Intermediate Similarity	0.7193	NPC243601
Intermediate Similarity	0.7179	NPC474149
Intermediate Similarity	0.7177	NPC169485
Intermediate Similarity	0.7177	NPC213126
Intermediate Similarity	0.7177	NPC317474
Intermediate Similarity	0.7177	NPC84281
Intermediate Similarity	0.7177	NPC291027
Intermediate Similarity	0.7172	NPC66655
Intermediate Similarity	0.717	NPC1793
Intermediate Similarity	0.7168	NPC19856
Intermediate Similarity	0.7167	NPC10286
Intermediate Similarity	0.7167	NPC213
Intermediate Similarity	0.7155	NPC153690
Intermediate Similarity	0.713	NPC128645
Intermediate Similarity	0.7109	NPC17374
Intermediate Similarity	0.7109	NPC40488
Intermediate Similarity	0.7107	NPC82963
Intermediate Similarity	0.7105	NPC323810
Intermediate Similarity	0.7099	NPC132847
Intermediate Similarity	0.7094	NPC290566
Intermediate Similarity	0.7094	NPC145638
Intermediate Similarity	0.7087	NPC172984
Intermediate Similarity	0.7077	NPC257390
Intermediate Similarity	0.7069	NPC472980
Intermediate Similarity	0.7069	NPC472979
Intermediate Similarity	0.7069	NPC27252
Intermediate Similarity	0.7059	NPC133050
Intermediate Similarity	0.7049	NPC311737
Intermediate Similarity	0.7049	NPC137096
Intermediate Similarity	0.7049	NPC38458
Intermediate Similarity	0.7045	NPC473360
Intermediate Similarity	0.7043	NPC233396
Intermediate Similarity	0.7043	NPC154899
Intermediate Similarity	0.704	NPC109151
Intermediate Similarity	0.7027	NPC473388
Intermediate Similarity	0.7027	NPC311242
Intermediate Similarity	0.7027	NPC289201
Intermediate Similarity	0.7023	NPC149379
Intermediate Similarity	0.7019	NPC95429
Intermediate Similarity	0.7009	NPC149455
Intermediate Similarity	0.7009	NPC64642
Intermediate Similarity	0.7009	NPC472982
Intermediate Similarity	0.7008	NPC95733
Intermediate Similarity	0.7008	NPC62101
Intermediate Similarity	0.7	NPC206764
Intermediate Similarity	0.7	NPC76938
Intermediate Similarity	0.7	NPC151715
Remote Similarity	0.6983	NPC231705
Remote Similarity	0.6983	NPC92623
Remote Similarity	0.6983	NPC135464
Remote Similarity	0.6981	NPC198747
Remote Similarity	0.6963	NPC150712
Remote Similarity	0.696	NPC316896
Remote Similarity	0.696	NPC273830
Remote Similarity	0.6957	NPC194390
Remote Similarity	0.6957	NPC88267
Remote Similarity	0.6957	NPC224610
Remote Similarity	0.6957	NPC113326
Remote Similarity	0.6953	NPC29477
Remote Similarity	0.6952	NPC474354
Remote Similarity	0.6949	NPC158854
Remote Similarity	0.6949	NPC258056
Remote Similarity	0.694	NPC316906
Remote Similarity	0.6937	NPC32714
Remote Similarity	0.6937	NPC26244
Remote Similarity	0.6935	NPC43275
Remote Similarity	0.6931	NPC224544
Remote Similarity	0.693	NPC51015
Remote Similarity	0.6923	NPC142297
Remote Similarity	0.6917	NPC42911
Remote Similarity	0.6917	NPC153795
Remote Similarity	0.6917	NPC290353
Remote Similarity	0.6903	NPC125732
Remote Similarity	0.6899	NPC218323
Remote Similarity	0.6887	NPC474211
Remote Similarity	0.6885	NPC101139
Remote Similarity	0.6881	NPC470926
Remote Similarity	0.6881	NPC79917
Remote Similarity	0.6875	NPC477249
Remote Similarity	0.6875	NPC82664
Remote Similarity	0.6875	NPC132271
Remote Similarity	0.6875	NPC216520
Remote Similarity	0.6875	NPC477248
Remote Similarity	0.6875	NPC292730
Remote Similarity	0.687	NPC178902
Remote Similarity	0.687	NPC68055
Remote Similarity	0.6869	NPC108218
Remote Similarity	0.6864	NPC262365
Remote Similarity	0.6863	NPC469894
Remote Similarity	0.6857	NPC168855
Remote Similarity	0.6852	NPC470877
Remote Similarity	0.685	NPC471315
Remote Similarity	0.685	NPC471314
Remote Similarity	0.6846	NPC81092
Remote Similarity	0.6846	NPC103605
Remote Similarity	0.6842	NPC469481
Remote Similarity	0.6842	NPC474473
Remote Similarity	0.6838	NPC219233
Remote Similarity	0.6838	NPC170170
Remote Similarity	0.6838	NPC211468
Remote Similarity	0.6833	NPC269340
Remote Similarity	0.6833	NPC234376
Remote Similarity	0.6833	NPC471188
Remote Similarity	0.6818	NPC45040
Remote Similarity	0.6814	NPC474073
Remote Similarity	0.681	NPC249067
Remote Similarity	0.6807	NPC306045
Remote Similarity	0.6807	NPC265211
Remote Similarity	0.6807	NPC55617
Remote Similarity	0.6807	NPC62258
Remote Similarity	0.6803	NPC118202
Remote Similarity	0.68	NPC268572
Remote Similarity	0.68	NPC14950

Drug Structure

NPD4095 OpenBabel08211704332D 23 25 0 0 1 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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 -2.5981 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 4.3301 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 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 -0.8660 -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 -1.7321 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004111
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71781
ChEBI
CAS Number

Drug Properties

Molecular Weight	295.19
ALogP	-1.0892
MLogP	3.44
XLogP	6.725
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	23.47
RO5 Violation	1