NPASS drugs

Drug Information

Drug ID:	NPD4813
Drug Name:	Amorolfine
Molecular Formula:	C21H35NO
Canonical SMILES:	CCC(c1ccc(cc1)CC(CN1C[C@H](C)O[C@@H](C1)C)C)(C)C
Standard InCHI:	InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+
Standard InCHIKey:	MQHLMHIZUIDKOO-AYHJJNSGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4813

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	87
0.1-0.2	817
0.2-0.3	2567
0.3-0.4	13975
0.4-0.5	11051
0.5-0.6	2123
0.6-0.7	258
0.7-0.8	12
0.8-0.85	0
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	0.7358	NPC316797
Intermediate Similarity	0.7297	NPC158854
Intermediate Similarity	0.7292	NPC231986
Intermediate Similarity	0.7143	NPC24777
Intermediate Similarity	0.7143	NPC104070
Intermediate Similarity	0.7087	NPC470926
Intermediate Similarity	0.7037	NPC474582
Intermediate Similarity	0.703	NPC305602
Intermediate Similarity	0.703	NPC60408
Intermediate Similarity	0.703	NPC17497
Intermediate Similarity	0.7016	NPC40488
Intermediate Similarity	0.7	NPC314192
Remote Similarity	0.6991	NPC292758
Remote Similarity	0.6991	NPC65855
Remote Similarity	0.6899	NPC478140
Remote Similarity	0.6887	NPC58674
Remote Similarity	0.6881	NPC228400
Remote Similarity	0.6881	NPC214200
Remote Similarity	0.6803	NPC84281
Remote Similarity	0.6803	NPC291027
Remote Similarity	0.6803	NPC213126
Remote Similarity	0.6803	NPC317474
Remote Similarity	0.6803	NPC169485
Remote Similarity	0.6786	NPC474695
Remote Similarity	0.6786	NPC167336
Remote Similarity	0.6771	NPC271642
Remote Similarity	0.6703	NPC178527
Remote Similarity	0.67	NPC230068
Remote Similarity	0.6695	NPC246904
Remote Similarity	0.6693	NPC69496
Remote Similarity	0.6667	NPC313663
Remote Similarity	0.6667	NPC276699
Remote Similarity	0.6667	NPC239854
Remote Similarity	0.6667	NPC98976
Remote Similarity	0.6667	NPC245836
Remote Similarity	0.6667	NPC233910
Remote Similarity	0.6639	NPC473573
Remote Similarity	0.6636	NPC474974
Remote Similarity	0.6634	NPC474088
Remote Similarity	0.6602	NPC258046
Remote Similarity	0.6598	NPC139658
Remote Similarity	0.6593	NPC198023
Remote Similarity	0.6577	NPC469457
Remote Similarity	0.6574	NPC329430
Remote Similarity	0.6569	NPC133162
Remote Similarity	0.656	NPC307020
Remote Similarity	0.6549	NPC194390
Remote Similarity	0.6549	NPC113326
Remote Similarity	0.6549	NPC224610
Remote Similarity	0.6549	NPC88267
Remote Similarity	0.6542	NPC473661
Remote Similarity	0.6535	NPC105114
Remote Similarity	0.6535	NPC14326
Remote Similarity	0.6535	NPC152850
Remote Similarity	0.6535	NPC71933
Remote Similarity	0.6535	NPC89923
Remote Similarity	0.6535	NPC239990
Remote Similarity	0.6531	NPC249018
Remote Similarity	0.6531	NPC3190
Remote Similarity	0.6531	NPC290638
Remote Similarity	0.6518	NPC327226
Remote Similarity	0.6508	NPC474847
Remote Similarity	0.6505	NPC475710
Remote Similarity	0.6505	NPC3210
Remote Similarity	0.65	NPC157055
Remote Similarity	0.6491	NPC473418
Remote Similarity	0.6484	NPC88566
Remote Similarity	0.6465	NPC103488
Remote Similarity	0.6458	NPC54269
Remote Similarity	0.6457	NPC136453
Remote Similarity	0.6455	NPC324602
Remote Similarity	0.6452	NPC316896
Remote Similarity	0.6449	NPC220596
Remote Similarity	0.6449	NPC245259
Remote Similarity	0.6449	NPC125226
Remote Similarity	0.6442	NPC203076
Remote Similarity	0.6441	NPC269340
Remote Similarity	0.6415	NPC298115
Remote Similarity	0.6408	NPC169016
Remote Similarity	0.6406	NPC478079
Remote Similarity	0.6404	NPC147000
Remote Similarity	0.6404	NPC226778
Remote Similarity	0.6404	NPC304761
Remote Similarity	0.6404	NPC150254
Remote Similarity	0.64	NPC469894
Remote Similarity	0.64	NPC159661
Remote Similarity	0.6396	NPC322598
Remote Similarity	0.6385	NPC157311
Remote Similarity	0.6381	NPC473031
Remote Similarity	0.6374	NPC29680
Remote Similarity	0.6364	NPC25565
Remote Similarity	0.6355	NPC209764
Remote Similarity	0.6355	NPC78041
Remote Similarity	0.6355	NPC159178
Remote Similarity	0.6355	NPC74936
Remote Similarity	0.6355	NPC471307
Remote Similarity	0.6355	NPC121872
Remote Similarity	0.6355	NPC141139
Remote Similarity	0.6341	NPC310467
Remote Similarity	0.6337	NPC184030
Remote Similarity	0.6337	NPC164449
Remote Similarity	0.6337	NPC17408
Remote Similarity	0.6337	NPC285716
Remote Similarity	0.6336	NPC8761
Remote Similarity	0.6336	NPC44805
Remote Similarity	0.6336	NPC246079
Remote Similarity	0.633	NPC322040
Remote Similarity	0.6324	NPC161069
Remote Similarity	0.6321	NPC12429
Remote Similarity	0.6311	NPC477770
Remote Similarity	0.6306	NPC473501
Remote Similarity	0.6306	NPC475439
Remote Similarity	0.6306	NPC472258
Remote Similarity	0.63	NPC12857
Remote Similarity	0.6296	NPC239762
Remote Similarity	0.6296	NPC163392
Remote Similarity	0.6289	NPC244738
Remote Similarity	0.6283	NPC245927
Remote Similarity	0.6277	NPC267443
Remote Similarity	0.6275	NPC242628
Remote Similarity	0.6273	NPC161972
Remote Similarity	0.6273	NPC303045
Remote Similarity	0.6273	NPC256452
Remote Similarity	0.627	NPC252878
Remote Similarity	0.6264	NPC210849
Remote Similarity	0.6264	NPC248705
Remote Similarity	0.6264	NPC54368
Remote Similarity	0.6264	NPC135924
Remote Similarity	0.6262	NPC470877
Remote Similarity	0.6261	NPC56168
Remote Similarity	0.626	NPC169328
Remote Similarity	0.625	NPC477249
Remote Similarity	0.625	NPC229235
Remote Similarity	0.625	NPC477248
Remote Similarity	0.625	NPC273814
Remote Similarity	0.6241	NPC132847
Remote Similarity	0.6241	NPC325568
Remote Similarity	0.624	NPC190663
Remote Similarity	0.624	NPC477061
Remote Similarity	0.624	NPC80150
Remote Similarity	0.624	NPC45777
Remote Similarity	0.624	NPC326232
Remote Similarity	0.6237	NPC155172
Remote Similarity	0.6237	NPC32312
Remote Similarity	0.6232	NPC473922
Remote Similarity	0.6231	NPC268763
Remote Similarity	0.6231	NPC66177
Remote Similarity	0.6231	NPC8305
Remote Similarity	0.6224	NPC112609
Remote Similarity	0.6224	NPC113000
Remote Similarity	0.6224	NPC122327
Remote Similarity	0.622	NPC472415
Remote Similarity	0.622	NPC46427
Remote Similarity	0.6216	NPC471319
Remote Similarity	0.6216	NPC471320
Remote Similarity	0.6214	NPC73637
Remote Similarity	0.6214	NPC121478
Remote Similarity	0.621	NPC264580
Remote Similarity	0.621	NPC237420
Remote Similarity	0.6202	NPC65310
Remote Similarity	0.62	NPC298023
Remote Similarity	0.6182	NPC471309
Remote Similarity	0.6179	NPC470544
Remote Similarity	0.6176	NPC476560
Remote Similarity	0.6176	NPC475573
Remote Similarity	0.6176	NPC475289
Remote Similarity	0.6172	NPC285394
Remote Similarity	0.6161	NPC226041
Remote Similarity	0.6154	NPC45033
Remote Similarity	0.6148	NPC127741
Remote Similarity	0.6148	NPC33742
Remote Similarity	0.6143	NPC138775
Remote Similarity	0.6143	NPC116519
Remote Similarity	0.6142	NPC160493
Remote Similarity	0.6142	NPC26285
Remote Similarity	0.6142	NPC109151
Remote Similarity	0.6139	NPC224544
Remote Similarity	0.6139	NPC473695
Remote Similarity	0.6139	NPC473446
Remote Similarity	0.6136	NPC89769
Remote Similarity	0.6136	NPC126859
Remote Similarity	0.6136	NPC259665
Remote Similarity	0.6132	NPC243166
Remote Similarity	0.6129	NPC470545
Remote Similarity	0.6129	NPC45756
Remote Similarity	0.6126	NPC215351
Remote Similarity	0.6126	NPC20142
Remote Similarity	0.6124	NPC472165
Remote Similarity	0.6124	NPC79698
Remote Similarity	0.6124	NPC472414
Remote Similarity	0.6115	NPC5620
Remote Similarity	0.6111	NPC231591
Remote Similarity	0.6111	NPC321133
Remote Similarity	0.6111	NPC302169
Remote Similarity	0.6111	NPC476990
Remote Similarity	0.6111	NPC316582
Remote Similarity	0.6106	NPC164514
Remote Similarity	0.6106	NPC108606
Remote Similarity	0.6106	NPC303611
Remote Similarity	0.6106	NPC290515

Drug Structure

NPD4813 OpenBabel08211705272D 23 24 0 0 1 0 0 0 0 0999 V2000 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4282 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -1.5000 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 -5.1962 -1.0000 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 -2.5981 -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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 16 1 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 17 3 1 6 0 0 0 17 23 1 0 0 0 0 18 4 1 6 0 0 0 18 23 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010809
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.27
ALogP	1.5714
MLogP	3.55
XLogP	7.712
HDA	2
HBD	0
Rotatable Bonds	12
TPSA	12.47
RO5 Violation	1