NPASS drugs

Drug Information

Drug ID:	NPD2511
Drug Name:	Tropicamide
Molecular Formula:	C17H20N2O2
Canonical SMILES:	CCN(C(=O)C(c1ccccc1)CO)Cc1ccncc1
Standard InCHI:	InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
Standard InCHIKey:	BGDKAVGWHJFAGW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2511

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	146
0.1-0.2	945
0.2-0.3	5527
0.3-0.4	13852
0.4-0.5	6993
0.5-0.6	1949
0.6-0.7	1248
0.7-0.8	229
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	0.8107	NPC248462
Intermediate Similarity	0.7953	NPC471997
Intermediate Similarity	0.7922	NPC65408
Intermediate Similarity	0.7919	NPC471313
Intermediate Similarity	0.7919	NPC471311
Intermediate Similarity	0.7895	NPC322488
Intermediate Similarity	0.7853	NPC117244
Intermediate Similarity	0.7853	NPC473763
Intermediate Similarity	0.7836	NPC64436
Intermediate Similarity	0.7614	NPC207851
Intermediate Similarity	0.7614	NPC228835
Intermediate Similarity	0.7597	NPC256893
Intermediate Similarity	0.7574	NPC477975
Intermediate Similarity	0.7568	NPC300183
Intermediate Similarity	0.7558	NPC477976
Intermediate Similarity	0.7543	NPC15840
Intermediate Similarity	0.7543	NPC271792
Intermediate Similarity	0.7528	NPC94752
Intermediate Similarity	0.7516	NPC471323
Intermediate Similarity	0.7485	NPC129721
Intermediate Similarity	0.7484	NPC324611
Intermediate Similarity	0.7471	NPC471178
Intermediate Similarity	0.7471	NPC203754
Intermediate Similarity	0.7471	NPC150048
Intermediate Similarity	0.7468	NPC471312
Intermediate Similarity	0.7456	NPC471177
Intermediate Similarity	0.7456	NPC59779
Intermediate Similarity	0.7456	NPC124542
Intermediate Similarity	0.7443	NPC24864
Intermediate Similarity	0.7433	NPC328318
Intermediate Similarity	0.7433	NPC328596
Intermediate Similarity	0.7432	NPC91958
Intermediate Similarity	0.7427	NPC114637
Intermediate Similarity	0.7427	NPC41717
Intermediate Similarity	0.7418	NPC471448
Intermediate Similarity	0.7417	NPC290094
Intermediate Similarity	0.7414	NPC469938
Intermediate Similarity	0.7412	NPC474217
Intermediate Similarity	0.7412	NPC473057
Intermediate Similarity	0.7405	NPC473640
Intermediate Similarity	0.7401	NPC113626
Intermediate Similarity	0.7386	NPC11126
Intermediate Similarity	0.7386	NPC213468
Intermediate Similarity	0.7381	NPC469762
Intermediate Similarity	0.738	NPC475506
Intermediate Similarity	0.7365	NPC297486
Intermediate Similarity	0.7365	NPC471402
Intermediate Similarity	0.7365	NPC240136
Intermediate Similarity	0.7355	NPC475090
Intermediate Similarity	0.7355	NPC329896
Intermediate Similarity	0.7355	NPC475105
Intermediate Similarity	0.7353	NPC71079
Intermediate Similarity	0.734	NPC155143
Intermediate Similarity	0.7338	NPC212125
Intermediate Similarity	0.7338	NPC165370
Intermediate Similarity	0.7326	NPC98187
Intermediate Similarity	0.7322	NPC56170
Intermediate Similarity	0.7321	NPC469785
Intermediate Similarity	0.7314	NPC139763
Intermediate Similarity	0.7312	NPC149708
Intermediate Similarity	0.731	NPC315804
Intermediate Similarity	0.731	NPC313804
Intermediate Similarity	0.731	NPC311276
Intermediate Similarity	0.7308	NPC315320
Intermediate Similarity	0.7296	NPC29702
Intermediate Similarity	0.7293	NPC472323
Intermediate Similarity	0.7293	NPC17059
Intermediate Similarity	0.729	NPC89490
Intermediate Similarity	0.7277	NPC54420
Intermediate Similarity	0.7273	NPC169625
Intermediate Similarity	0.7273	NPC202957
Intermediate Similarity	0.7273	NPC477974
Intermediate Similarity	0.7263	NPC159125
Intermediate Similarity	0.7262	NPC263455
Intermediate Similarity	0.7255	NPC476322
Intermediate Similarity	0.7253	NPC213629
Intermediate Similarity	0.7253	NPC175474
Intermediate Similarity	0.7243	NPC294693
Intermediate Similarity	0.7237	NPC329825
Intermediate Similarity	0.7234	NPC470497
Intermediate Similarity	0.7232	NPC111275
Intermediate Similarity	0.7225	NPC317373
Intermediate Similarity	0.7225	NPC278366
Intermediate Similarity	0.7225	NPC56233
Intermediate Similarity	0.7225	NPC127730
Intermediate Similarity	0.7222	NPC46895
Intermediate Similarity	0.7222	NPC470003
Intermediate Similarity	0.7219	NPC474916
Intermediate Similarity	0.7213	NPC95783
Intermediate Similarity	0.7211	NPC98715
Intermediate Similarity	0.7209	NPC97367
Intermediate Similarity	0.7207	NPC71037
Intermediate Similarity	0.7202	NPC107077
Intermediate Similarity	0.7202	NPC469765
Intermediate Similarity	0.7202	NPC25008
Intermediate Similarity	0.7202	NPC259644
Intermediate Similarity	0.7202	NPC469763
Intermediate Similarity	0.7202	NPC469786
Intermediate Similarity	0.7202	NPC162860
Intermediate Similarity	0.7202	NPC73952
Intermediate Similarity	0.7202	NPC223791
Intermediate Similarity	0.7202	NPC469760
Intermediate Similarity	0.72	NPC143603
Intermediate Similarity	0.7191	NPC164340
Intermediate Similarity	0.7189	NPC267343
Intermediate Similarity	0.7184	NPC201700
Intermediate Similarity	0.7184	NPC78020
Intermediate Similarity	0.7182	NPC79062
Intermediate Similarity	0.7182	NPC472107
Intermediate Similarity	0.7182	NPC62510
Intermediate Similarity	0.7181	NPC50997
Intermediate Similarity	0.7181	NPC160127
Intermediate Similarity	0.7175	NPC267885
Intermediate Similarity	0.7173	NPC327592
Intermediate Similarity	0.7168	NPC85918
Intermediate Similarity	0.7167	NPC327373
Intermediate Similarity	0.716	NPC32002
Intermediate Similarity	0.716	NPC211572
Intermediate Similarity	0.716	NPC316811
Intermediate Similarity	0.716	NPC80597
Intermediate Similarity	0.716	NPC75540
Intermediate Similarity	0.716	NPC70922
Intermediate Similarity	0.716	NPC315348
Intermediate Similarity	0.716	NPC212376
Intermediate Similarity	0.716	NPC209362
Intermediate Similarity	0.7158	NPC44354
Intermediate Similarity	0.7151	NPC195239
Intermediate Similarity	0.7151	NPC61011
Intermediate Similarity	0.7151	NPC157828
Intermediate Similarity	0.7143	NPC251722
Intermediate Similarity	0.7143	NPC478077
Intermediate Similarity	0.7143	NPC116961
Intermediate Similarity	0.7143	NPC315555
Intermediate Similarity	0.7143	NPC314102
Intermediate Similarity	0.7135	NPC230869
Intermediate Similarity	0.7135	NPC234987
Intermediate Similarity	0.7135	NPC55493
Intermediate Similarity	0.7135	NPC14325
Intermediate Similarity	0.7135	NPC80681
Intermediate Similarity	0.7135	NPC157583
Intermediate Similarity	0.7135	NPC28848
Intermediate Similarity	0.7128	NPC102008
Intermediate Similarity	0.7126	NPC474561
Intermediate Similarity	0.7126	NPC49954
Intermediate Similarity	0.7126	NPC108469
Intermediate Similarity	0.712	NPC154339
Intermediate Similarity	0.7119	NPC149155
Intermediate Similarity	0.7119	NPC203468
Intermediate Similarity	0.7119	NPC110500
Intermediate Similarity	0.7115	NPC306397
Intermediate Similarity	0.7112	NPC11445
Intermediate Similarity	0.711	NPC478182
Intermediate Similarity	0.711	NPC102423
Intermediate Similarity	0.711	NPC476446
Intermediate Similarity	0.711	NPC469813
Intermediate Similarity	0.711	NPC40779
Intermediate Similarity	0.711	NPC78375
Intermediate Similarity	0.7105	NPC155792
Intermediate Similarity	0.7102	NPC158129
Intermediate Similarity	0.7098	NPC225821
Intermediate Similarity	0.7098	NPC46225
Intermediate Similarity	0.7095	NPC248041
Intermediate Similarity	0.7095	NPC126709
Intermediate Similarity	0.7092	NPC292517
Intermediate Similarity	0.7092	NPC476467
Intermediate Similarity	0.7092	NPC75634
Intermediate Similarity	0.709	NPC100321
Intermediate Similarity	0.709	NPC241024
Intermediate Similarity	0.7089	NPC69914
Intermediate Similarity	0.7085	NPC281049
Intermediate Similarity	0.7073	NPC470729
Intermediate Similarity	0.7073	NPC470730
Intermediate Similarity	0.7073	NPC477175
Intermediate Similarity	0.7073	NPC477176
Intermediate Similarity	0.7072	NPC325093
Intermediate Similarity	0.7072	NPC322043
Intermediate Similarity	0.7062	NPC258062
Intermediate Similarity	0.7062	NPC127677
Intermediate Similarity	0.7062	NPC313791
Intermediate Similarity	0.7059	NPC182570
Intermediate Similarity	0.7059	NPC48564
Intermediate Similarity	0.7059	NPC265605
Intermediate Similarity	0.7056	NPC73994
Intermediate Similarity	0.7052	NPC242116
Intermediate Similarity	0.7049	NPC62749
Intermediate Similarity	0.7049	NPC235684
Intermediate Similarity	0.7048	NPC167400
Intermediate Similarity	0.7044	NPC471322
Intermediate Similarity	0.7039	NPC477177
Intermediate Similarity	0.7039	NPC84827
Intermediate Similarity	0.7039	NPC326575
Intermediate Similarity	0.7039	NPC474877
Intermediate Similarity	0.7039	NPC83774
Intermediate Similarity	0.7039	NPC475969
Intermediate Similarity	0.7039	NPC151939
Intermediate Similarity	0.7039	NPC475859
Intermediate Similarity	0.7039	NPC14113
Intermediate Similarity	0.7039	NPC68354
Intermediate Similarity	0.7039	NPC145885
Intermediate Similarity	0.7037	NPC171317

Drug Structure

NPD2511 OpenBabel08211702172D 22 23 0 0 1 0 0 0 0 0999 V2000 4.3301 -0.5000 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 6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 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 -0.0000 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 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 3 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000345
DrugBank	DB00809
ChEMBL	CHEMBL1200604
IUPHAR/BPS	7319
PharmaGKB	PA164749389
KEGG Drug	D00397
PubChem CID	5593
ChEBI	9757
CAS Number	1508-75-4

Drug Properties

Molecular Weight	284.15
ALogP	-0.8639
MLogP	2.89
XLogP	3.475
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	53.43
RO5 Violation	0