NPASS drugs

Drug Information

Drug ID:	NPD4818
Drug Name:	Tridihexethyl
Molecular Formula:	C21H36NO
Canonical SMILES:	CC[N+](CCC(c1ccccc1)(C1CCCCC1)O)(CC)CC
Standard InCHI:	InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
Standard InCHIKey:	NPRHVSBSZMAEIN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4818

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	91
0.1-0.2	733
0.2-0.3	2100
0.3-0.4	7987
0.4-0.5	11800
0.5-0.6	6717
0.6-0.7	1297
0.7-0.8	161
0.8-0.85	2
0.85-0.9	2
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
High Similarity	0.8571	NPC292758
High Similarity	0.8571	NPC65855
Intermediate Similarity	0.8155	NPC214200
Intermediate Similarity	0.8155	NPC228400
Intermediate Similarity	0.7979	NPC133050
Intermediate Similarity	0.7913	NPC321133
Intermediate Similarity	0.7835	NPC474354
Intermediate Similarity	0.781	NPC155847
Intermediate Similarity	0.781	NPC289381
Intermediate Similarity	0.7755	NPC474211
Intermediate Similarity	0.7736	NPC327226
Intermediate Similarity	0.7732	NPC95429
Intermediate Similarity	0.7732	NPC168855
Intermediate Similarity	0.7692	NPC33168
Intermediate Similarity	0.7658	NPC474149
Intermediate Similarity	0.7642	NPC316797
Intermediate Similarity	0.7627	NPC109151
Intermediate Similarity	0.7593	NPC147000
Intermediate Similarity	0.7593	NPC226778
Intermediate Similarity	0.7593	NPC150254
Intermediate Similarity	0.7593	NPC304761
Intermediate Similarity	0.7551	NPC304538
Intermediate Similarity	0.7525	NPC1793
Intermediate Similarity	0.7523	NPC211551
Intermediate Similarity	0.75	NPC307020
Intermediate Similarity	0.75	NPC215351
Intermediate Similarity	0.75	NPC198747
Intermediate Similarity	0.75	NPC285394
Intermediate Similarity	0.75	NPC20142
Intermediate Similarity	0.75	NPC328178
Intermediate Similarity	0.7453	NPC226096
Intermediate Similarity	0.7453	NPC303611
Intermediate Similarity	0.7453	NPC290515
Intermediate Similarity	0.7453	NPC108606
Intermediate Similarity	0.7453	NPC164514
Intermediate Similarity	0.7451	NPC172128
Intermediate Similarity	0.744	NPC313663
Intermediate Similarity	0.7411	NPC258056
Intermediate Similarity	0.74	NPC93843
Intermediate Similarity	0.7398	NPC268763
Intermediate Similarity	0.7398	NPC66177
Intermediate Similarity	0.7398	NPC8305
Intermediate Similarity	0.7387	NPC142297
Intermediate Similarity	0.7358	NPC473388
Intermediate Similarity	0.7347	NPC103326
Intermediate Similarity	0.7347	NPC329319
Intermediate Similarity	0.7347	NPC99394
Intermediate Similarity	0.7347	NPC87299
Intermediate Similarity	0.734	NPC189371
Intermediate Similarity	0.7339	NPC19856
Intermediate Similarity	0.7333	NPC58674
Intermediate Similarity	0.7321	NPC96224
Intermediate Similarity	0.7321	NPC24101
Intermediate Similarity	0.7315	NPC469457
Intermediate Similarity	0.7302	NPC3202
Intermediate Similarity	0.7297	NPC231705
Intermediate Similarity	0.7282	NPC159178
Intermediate Similarity	0.7282	NPC74936
Intermediate Similarity	0.7282	NPC141139
Intermediate Similarity	0.7282	NPC121872
Intermediate Similarity	0.7282	NPC471307
Intermediate Similarity	0.7282	NPC209764
Intermediate Similarity	0.7282	NPC78041
Intermediate Similarity	0.728	NPC259665
Intermediate Similarity	0.728	NPC89769
Intermediate Similarity	0.728	NPC126859
Intermediate Similarity	0.7273	NPC172984
Intermediate Similarity	0.7273	NPC477770
Intermediate Similarity	0.7264	NPC26244
Intermediate Similarity	0.7264	NPC32714
Intermediate Similarity	0.7248	NPC51015
Intermediate Similarity	0.7245	NPC117180
Intermediate Similarity	0.7238	NPC306884
Intermediate Similarity	0.7238	NPC3358
Intermediate Similarity	0.7238	NPC162314
Intermediate Similarity	0.7238	NPC94139
Intermediate Similarity	0.7238	NPC147284
Intermediate Similarity	0.7238	NPC210497
Intermediate Similarity	0.7228	NPC203076
Intermediate Similarity	0.7212	NPC55561
Intermediate Similarity	0.7209	NPC316906
Intermediate Similarity	0.72	NPC124802
Intermediate Similarity	0.7196	NPC82664
Intermediate Similarity	0.7196	NPC216520
Intermediate Similarity	0.7196	NPC132271
Intermediate Similarity	0.7196	NPC292730
Intermediate Similarity	0.7188	NPC79465
Intermediate Similarity	0.7188	NPC151706
Intermediate Similarity	0.7188	NPC273907
Intermediate Similarity	0.7188	NPC476102
Intermediate Similarity	0.7188	NPC90194
Intermediate Similarity	0.7188	NPC475598
Intermediate Similarity	0.7188	NPC9687
Intermediate Similarity	0.7188	NPC474787
Intermediate Similarity	0.7188	NPC474811
Intermediate Similarity	0.7188	NPC293377
Intermediate Similarity	0.7188	NPC118099
Intermediate Similarity	0.7188	NPC474855
Intermediate Similarity	0.7188	NPC76785
Intermediate Similarity	0.7188	NPC260045
Intermediate Similarity	0.7188	NPC475318
Intermediate Similarity	0.7188	NPC49577
Intermediate Similarity	0.7184	NPC199567
Intermediate Similarity	0.7184	NPC470877
Intermediate Similarity	0.7182	NPC178902
Intermediate Similarity	0.7179	NPC317254
Intermediate Similarity	0.7172	NPC475199
Intermediate Similarity	0.7172	NPC14326
Intermediate Similarity	0.7172	NPC283012
Intermediate Similarity	0.717	NPC76938
Intermediate Similarity	0.717	NPC151715
Intermediate Similarity	0.7168	NPC153690
Intermediate Similarity	0.7157	NPC211237
Intermediate Similarity	0.7143	NPC265521
Intermediate Similarity	0.7143	NPC304541
Intermediate Similarity	0.713	NPC225464
Intermediate Similarity	0.7129	NPC99482
Intermediate Similarity	0.7129	NPC3210
Intermediate Similarity	0.7115	NPC318325
Intermediate Similarity	0.7115	NPC123273
Intermediate Similarity	0.7115	NPC280347
Intermediate Similarity	0.7115	NPC258219
Intermediate Similarity	0.7115	NPC177420
Intermediate Similarity	0.7115	NPC242240
Intermediate Similarity	0.7113	NPC224544
Intermediate Similarity	0.7109	NPC132847
Intermediate Similarity	0.7107	NPC316896
Intermediate Similarity	0.7103	NPC25565
Intermediate Similarity	0.7097	NPC65310
Intermediate Similarity	0.7094	NPC118202
Intermediate Similarity	0.7091	NPC318154
Intermediate Similarity	0.708	NPC472979
Intermediate Similarity	0.708	NPC27252
Intermediate Similarity	0.708	NPC472980
Intermediate Similarity	0.7075	NPC271440
Intermediate Similarity	0.7075	NPC471309
Intermediate Similarity	0.7071	NPC231986
Intermediate Similarity	0.7064	NPC92730
Intermediate Similarity	0.7064	NPC125732
Intermediate Similarity	0.7054	NPC243601
Intermediate Similarity	0.7049	NPC291027
Intermediate Similarity	0.7049	NPC84281
Intermediate Similarity	0.7049	NPC317474
Intermediate Similarity	0.7049	NPC169485
Intermediate Similarity	0.7049	NPC213126
Intermediate Similarity	0.7048	NPC192
Intermediate Similarity	0.7048	NPC79917
Intermediate Similarity	0.7037	NPC473501
Intermediate Similarity	0.7037	NPC475439
Intermediate Similarity	0.7027	NPC68055
Intermediate Similarity	0.7025	NPC326232
Intermediate Similarity	0.7019	NPC113460
Intermediate Similarity	0.7019	NPC25493
Intermediate Similarity	0.7016	NPC477249
Intermediate Similarity	0.7016	NPC477248
Intermediate Similarity	0.701	NPC66655
Intermediate Similarity	0.7009	NPC289769
Intermediate Similarity	0.7009	NPC152415
Intermediate Similarity	0.7009	NPC27323
Intermediate Similarity	0.7009	NPC1986
Intermediate Similarity	0.7009	NPC303045
Intermediate Similarity	0.7009	NPC316301
Intermediate Similarity	0.7009	NPC474544
Intermediate Similarity	0.7009	NPC161972
Intermediate Similarity	0.7	NPC72729
Remote Similarity	0.6991	NPC274089
Remote Similarity	0.6991	NPC191215
Remote Similarity	0.6991	NPC271274
Remote Similarity	0.699	NPC473031
Remote Similarity	0.6984	NPC17374
Remote Similarity	0.6981	NPC128645
Remote Similarity	0.6981	NPC306074
Remote Similarity	0.6981	NPC45040
Remote Similarity	0.6975	NPC82963
Remote Similarity	0.6972	NPC6597
Remote Similarity	0.6972	NPC79241
Remote Similarity	0.6972	NPC77492
Remote Similarity	0.697	NPC164449
Remote Similarity	0.697	NPC184030
Remote Similarity	0.697	NPC150712
Remote Similarity	0.6967	NPC273830
Remote Similarity	0.6964	NPC472221
Remote Similarity	0.6964	NPC194390
Remote Similarity	0.6964	NPC88267
Remote Similarity	0.6964	NPC224610
Remote Similarity	0.6964	NPC113326
Remote Similarity	0.6964	NPC472222
Remote Similarity	0.6964	NPC323810
Remote Similarity	0.6957	NPC24777
Remote Similarity	0.6944	NPC8392
Remote Similarity	0.6944	NPC21959
Remote Similarity	0.6944	NPC3371
Remote Similarity	0.6942	NPC283760
Remote Similarity	0.6942	NPC43275
Remote Similarity	0.6937	NPC252105
Remote Similarity	0.6931	NPC146703
Remote Similarity	0.693	NPC320439
Remote Similarity	0.6923	NPC407
Remote Similarity	0.6923	NPC23167
Remote Similarity	0.6923	NPC307235

Drug Structure

NPD4818 OpenBabel08211705272D 24 25 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 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 0.8660 -1.5000 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 -1.0000 -0.0000 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 2.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 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 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 1 22 1 M END $$$$

External Identifiers

TTD	DAP000836
DrugBank	DB00505
ChEMBL	CHEMBL1201354
IUPHAR/BPS
PharmaGKB	PA164746229
KEGG Drug
PubChem CID	20299
ChEBI	9701
CAS Number	60-49-1

Drug Properties

Molecular Weight	318.28
ALogP	-2.0663
MLogP	3.55
XLogP	6.174
HDA	1
HBD	1
Rotatable Bonds	12
TPSA	20.23
RO5 Violation	1