NPASS drugs

Drug Information

Drug ID:	NPD1101
Drug Name:
Molecular Formula:	C13H19NO2
Canonical SMILES:	CC(C(=NO)O)c1ccc(cc1)CC(C)C
Standard InCHI:	InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)
Standard InCHIKey:	BYPIURIATSUHDW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1101

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	65
0.1-0.2	760
0.2-0.3	2409
0.3-0.4	10656
0.4-0.5	12612
0.5-0.6	3464
0.6-0.7	832
0.7-0.8	88
0.8-0.85	3
0.85-0.9	1
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	NPC192623
Intermediate Similarity	0.8118	NPC224544
Intermediate Similarity	0.8043	NPC172128
Intermediate Similarity	0.8	NPC474211
Intermediate Similarity	0.7976	NPC189371
Intermediate Similarity	0.7912	NPC471638
Intermediate Similarity	0.7889	NPC474354
Intermediate Similarity	0.7849	NPC86670
Intermediate Similarity	0.7849	NPC258627
Intermediate Similarity	0.7849	NPC70940
Intermediate Similarity	0.7849	NPC274455
Intermediate Similarity	0.7802	NPC93843
Intermediate Similarity	0.7778	NPC168855
Intermediate Similarity	0.7742	NPC470877
Intermediate Similarity	0.7742	NPC1793
Intermediate Similarity	0.7717	NPC198747
Intermediate Similarity	0.7708	NPC161972
Intermediate Similarity	0.7708	NPC58674
Intermediate Similarity	0.7708	NPC303045
Intermediate Similarity	0.7684	NPC323164
Intermediate Similarity	0.766	NPC159178
Intermediate Similarity	0.766	NPC471307
Intermediate Similarity	0.766	NPC209764
Intermediate Similarity	0.766	NPC141139
Intermediate Similarity	0.766	NPC121872
Intermediate Similarity	0.766	NPC78041
Intermediate Similarity	0.766	NPC74936
Intermediate Similarity	0.7647	NPC108218
Intermediate Similarity	0.764	NPC133050
Intermediate Similarity	0.7634	NPC325441
Intermediate Similarity	0.7629	NPC25565
Intermediate Similarity	0.7551	NPC473501
Intermediate Similarity	0.7551	NPC475439
Intermediate Similarity	0.7528	NPC328178
Intermediate Similarity	0.7527	NPC322387
Intermediate Similarity	0.75	NPC314690
Intermediate Similarity	0.7474	NPC316108
Intermediate Similarity	0.7473	NPC146703
Intermediate Similarity	0.7473	NPC477770
Intermediate Similarity	0.7423	NPC471309
Intermediate Similarity	0.7419	NPC243166
Intermediate Similarity	0.7412	NPC208302
Intermediate Similarity	0.7396	NPC226438
Intermediate Similarity	0.7396	NPC79917
Intermediate Similarity	0.7391	NPC304538
Intermediate Similarity	0.7374	NPC33168
Intermediate Similarity	0.7363	NPC14326
Intermediate Similarity	0.7333	NPC309279
Intermediate Similarity	0.732	NPC265521
Intermediate Similarity	0.7317	NPC198023
Intermediate Similarity	0.73	NPC107619
Intermediate Similarity	0.7283	NPC172984
Intermediate Similarity	0.7263	NPC12429
Intermediate Similarity	0.7255	NPC318154
Intermediate Similarity	0.7216	NPC245259
Intermediate Similarity	0.7216	NPC220596
Intermediate Similarity	0.7204	NPC95429
Intermediate Similarity	0.7204	NPC267704
Intermediate Similarity	0.72	NPC311242
Intermediate Similarity	0.7196	NPC474149
Intermediate Similarity	0.7195	NPC88566
Intermediate Similarity	0.7174	NPC103387
Intermediate Similarity	0.7174	NPC99394
Intermediate Similarity	0.7174	NPC121478
Intermediate Similarity	0.7174	NPC103326
Intermediate Similarity	0.7174	NPC329319
Intermediate Similarity	0.7174	NPC87299
Intermediate Similarity	0.7174	NPC73637
Intermediate Similarity	0.7157	NPC72729
Intermediate Similarity	0.7143	NPC164449
Intermediate Similarity	0.7143	NPC184030
Intermediate Similarity	0.7129	NPC6597
Intermediate Similarity	0.7129	NPC79241
Intermediate Similarity	0.7128	NPC3210
Intermediate Similarity	0.7115	NPC194390
Intermediate Similarity	0.7115	NPC113326
Intermediate Similarity	0.7115	NPC224610
Intermediate Similarity	0.7115	NPC88267
Intermediate Similarity	0.71	NPC3371
Intermediate Similarity	0.7097	NPC44830
Intermediate Similarity	0.7097	NPC285773
Intermediate Similarity	0.7097	NPC270507
Intermediate Similarity	0.7083	NPC329064
Intermediate Similarity	0.7065	NPC242628
Intermediate Similarity	0.7065	NPC117180
Intermediate Similarity	0.7033	NPC170484
Intermediate Similarity	0.703	NPC312132
Intermediate Similarity	0.703	NPC259512
Intermediate Similarity	0.7024	NPC178527
Intermediate Similarity	0.7019	NPC19856
Intermediate Similarity	0.7019	NPC471317
Intermediate Similarity	0.7	NPC66655
Remote Similarity	0.699	NPC469481
Remote Similarity	0.699	NPC469457
Remote Similarity	0.699	NPC289117
Remote Similarity	0.6989	NPC106313
Remote Similarity	0.6989	NPC323103
Remote Similarity	0.6981	NPC327481
Remote Similarity	0.6981	NPC231705
Remote Similarity	0.6979	NPC211237
Remote Similarity	0.697	NPC304541
Remote Similarity	0.697	NPC128645
Remote Similarity	0.6957	NPC121800
Remote Similarity	0.6957	NPC127343
Remote Similarity	0.6952	NPC472222
Remote Similarity	0.6952	NPC472221
Remote Similarity	0.6952	NPC315794
Remote Similarity	0.6952	NPC475225
Remote Similarity	0.6951	NPC248705
Remote Similarity	0.6951	NPC54368
Remote Similarity	0.6951	NPC135924
Remote Similarity	0.6947	NPC99482
Remote Similarity	0.6944	NPC258056
Remote Similarity	0.6939	NPC258219
Remote Similarity	0.6939	NPC318325
Remote Similarity	0.6939	NPC242240
Remote Similarity	0.6939	NPC123273
Remote Similarity	0.6923	NPC304873
Remote Similarity	0.6923	NPC103488
Remote Similarity	0.6923	NPC60373
Remote Similarity	0.6923	NPC473938
Remote Similarity	0.6923	NPC154905
Remote Similarity	0.6905	NPC32312
Remote Similarity	0.6905	NPC155172
Remote Similarity	0.6893	NPC12730
Remote Similarity	0.6893	NPC33675
Remote Similarity	0.6893	NPC299762
Remote Similarity	0.6887	NPC471186
Remote Similarity	0.6887	NPC211551
Remote Similarity	0.6887	NPC471133
Remote Similarity	0.6881	NPC323007
Remote Similarity	0.6863	NPC473388
Remote Similarity	0.6863	NPC324602
Remote Similarity	0.6857	NPC471228
Remote Similarity	0.6857	NPC178902
Remote Similarity	0.6857	NPC471310
Remote Similarity	0.6857	NPC202613
Remote Similarity	0.6857	NPC235762
Remote Similarity	0.6852	NPC182549
Remote Similarity	0.6852	NPC114741
Remote Similarity	0.6848	NPC469894
Remote Similarity	0.6837	NPC113460
Remote Similarity	0.6837	NPC25493
Remote Similarity	0.6837	NPC199567
Remote Similarity	0.6832	NPC289769
Remote Similarity	0.6832	NPC27323
Remote Similarity	0.6832	NPC152415
Remote Similarity	0.6832	NPC316301
Remote Similarity	0.6827	NPC136810
Remote Similarity	0.6827	NPC128248
Remote Similarity	0.6827	NPC225079
Remote Similarity	0.6827	NPC133809
Remote Similarity	0.6822	NPC142326
Remote Similarity	0.6822	NPC94751
Remote Similarity	0.6818	NPC121708
Remote Similarity	0.6818	NPC125144
Remote Similarity	0.6818	NPC155429
Remote Similarity	0.6809	NPC283012
Remote Similarity	0.6809	NPC475199
Remote Similarity	0.6804	NPC473031
Remote Similarity	0.68	NPC306074
Remote Similarity	0.6796	NPC77492
Remote Similarity	0.6792	NPC56168
Remote Similarity	0.6786	NPC205652
Remote Similarity	0.6786	NPC118202
Remote Similarity	0.6786	NPC45756
Remote Similarity	0.6786	NPC470550
Remote Similarity	0.6774	NPC285716
Remote Similarity	0.6774	NPC157055
Remote Similarity	0.6774	NPC17408
Remote Similarity	0.6768	NPC280347
Remote Similarity	0.6768	NPC177420
Remote Similarity	0.6765	NPC26244
Remote Similarity	0.6765	NPC261947
Remote Similarity	0.6765	NPC8392
Remote Similarity	0.6762	NPC252105
Remote Similarity	0.6759	NPC27252
Remote Similarity	0.6759	NPC142297
Remote Similarity	0.6759	NPC472980
Remote Similarity	0.6759	NPC66834
Remote Similarity	0.6759	NPC472979
Remote Similarity	0.6747	NPC210849
Remote Similarity	0.6744	NPC267443
Remote Similarity	0.6744	NPC6107
Remote Similarity	0.6742	NPC54269
Remote Similarity	0.6737	NPC288903
Remote Similarity	0.6735	NPC407
Remote Similarity	0.6735	NPC23167
Remote Similarity	0.6735	NPC307235
Remote Similarity	0.6733	NPC162314
Remote Similarity	0.6733	NPC210497
Remote Similarity	0.6733	NPC476483
Remote Similarity	0.6733	NPC147284
Remote Similarity	0.6733	NPC3358
Remote Similarity	0.6733	NPC306884
Remote Similarity	0.6733	NPC94139
Remote Similarity	0.6733	NPC55903
Remote Similarity	0.6731	NPC217621
Remote Similarity	0.6731	NPC92730
Remote Similarity	0.6729	NPC47284

Drug Structure

External Identifiers

TTD	DNC011692
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	68704
ChEBI
CAS Number

Drug Properties

Molecular Weight	221.14
ALogP	0.991
MLogP	2.56
XLogP	5.585
HDA	1
HBD	2
Rotatable Bonds	9
TPSA	52.82
RO5 Violation	1