NPASS drugs

Drug Information

Drug ID:	NPD1703
Drug Name:
Molecular Formula:	C15H19Cl2NO
Canonical SMILES:	COC[C@H]1[C@H]2CC[C@H](N2)C[C@@H]1c1ccc(c(c1)Cl)Cl
Standard InCHI:	InChI=1S/C15H19Cl2NO/c1-19-8-12-11(7-10-3-5-15(12)18-10)9-2-4-13(16)14(17)6-9/h2,4,6,10-12,15,18H,3,5,7-8H2,1H3/t10-,11+,12+,15+/m0/s1
Standard InCHIKey:	FPTPUYCHSWIWIB-FUTJPDQTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1703

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	144
0.1-0.2	1071
0.2-0.3	7531
0.3-0.4	15677
0.4-0.5	5674
0.5-0.6	764
0.6-0.7	28
0.7-0.8	1
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	0.7231	NPC320656
Remote Similarity	0.6541	NPC113099
Remote Similarity	0.6538	NPC24777
Remote Similarity	0.6489	NPC313981
Remote Similarity	0.6462	NPC77294
Remote Similarity	0.6328	NPC471310
Remote Similarity	0.6286	NPC317474
Remote Similarity	0.6286	NPC84281
Remote Similarity	0.6286	NPC169485
Remote Similarity	0.6286	NPC291027
Remote Similarity	0.6286	NPC213126
Remote Similarity	0.625	NPC101139
Remote Similarity	0.6231	NPC474559
Remote Similarity	0.6209	NPC472103
Remote Similarity	0.6165	NPC65855
Remote Similarity	0.6165	NPC292758
Remote Similarity	0.616	NPC329430
Remote Similarity	0.6154	NPC226778
Remote Similarity	0.6154	NPC147000
Remote Similarity	0.6154	NPC304761
Remote Similarity	0.6154	NPC150254
Remote Similarity	0.6154	NPC231986
Remote Similarity	0.6138	NPC40488
Remote Similarity	0.6129	NPC264589
Remote Similarity	0.6045	NPC158854
Remote Similarity	0.604	NPC313352
Remote Similarity	0.6033	NPC258046
Remote Similarity	0.6	NPC327226
Remote Similarity	0.6	NPC139658
Remote Similarity	0.5986	NPC69496
Remote Similarity	0.596	NPC478140
Remote Similarity	0.5921	NPC316906
Remote Similarity	0.5921	NPC281104
Remote Similarity	0.5891	NPC290515
Remote Similarity	0.5891	NPC164514
Remote Similarity	0.5891	NPC303611
Remote Similarity	0.5891	NPC108606
Remote Similarity	0.5891	NPC226096
Remote Similarity	0.5875	NPC475763
Remote Similarity	0.5868	NPC133162
Remote Similarity	0.5868	NPC169016
Remote Similarity	0.5867	NPC208757
Remote Similarity	0.5867	NPC233910
Remote Similarity	0.5867	NPC245836
Remote Similarity	0.5865	NPC67043
Remote Similarity	0.5833	NPC26285
Remote Similarity	0.5827	NPC474974
Remote Similarity	0.5827	NPC471318
Remote Similarity	0.5826	NPC112609
Remote Similarity	0.5826	NPC122327
Remote Similarity	0.5826	NPC113000
Remote Similarity	0.5822	NPC474847
Remote Similarity	0.5812	NPC290638
Remote Similarity	0.5804	NPC476990
Remote Similarity	0.5802	NPC228400
Remote Similarity	0.5802	NPC214200
Remote Similarity	0.5794	NPC470926
Remote Similarity	0.5783	NPC472121
Remote Similarity	0.5783	NPC176983
Remote Similarity	0.5782	NPC65310
Remote Similarity	0.5781	NPC303045
Remote Similarity	0.5781	NPC161972
Remote Similarity	0.5764	NPC202521
Remote Similarity	0.5742	NPC243162
Remote Similarity	0.5725	NPC269340
Remote Similarity	0.5724	NPC252878
Remote Similarity	0.5723	NPC309531
Remote Similarity	0.5723	NPC472102
Remote Similarity	0.5723	NPC472100
Remote Similarity	0.5714	NPC316108
Remote Similarity	0.5704	NPC327481
Remote Similarity	0.5689	NPC286871
Remote Similarity	0.5686	NPC151706
Remote Similarity	0.5686	NPC474855
Remote Similarity	0.5686	NPC76785
Remote Similarity	0.5686	NPC474811
Remote Similarity	0.5686	NPC79465
Remote Similarity	0.5686	NPC293377
Remote Similarity	0.5686	NPC475598
Remote Similarity	0.5686	NPC476102
Remote Similarity	0.5686	NPC118099
Remote Similarity	0.5686	NPC260045
Remote Similarity	0.5686	NPC474787
Remote Similarity	0.5686	NPC273907
Remote Similarity	0.5686	NPC475318
Remote Similarity	0.5686	NPC49577
Remote Similarity	0.5686	NPC9687
Remote Similarity	0.5686	NPC90194
Remote Similarity	0.5685	NPC6975
Remote Similarity	0.5685	NPC46427
Remote Similarity	0.568	NPC279527
Remote Similarity	0.568	NPC214960
Remote Similarity	0.5678	NPC325662
Remote Similarity	0.5678	NPC98269
Remote Similarity	0.5677	NPC253429
Remote Similarity	0.5672	NPC194390
Remote Similarity	0.5672	NPC113326
Remote Similarity	0.5672	NPC88267
Remote Similarity	0.5672	NPC224610
Remote Similarity	0.5667	NPC51047
Remote Similarity	0.5659	NPC20142
Remote Similarity	0.5659	NPC215351
Remote Similarity	0.5659	NPC58674
Remote Similarity	0.5656	NPC104070
Remote Similarity	0.5656	NPC119677
Remote Similarity	0.5655	NPC71684
Remote Similarity	0.5649	NPC322598
Remote Similarity	0.5641	NPC276699
Remote Similarity	0.5638	NPC478079
Remote Similarity	0.5635	NPC470728
Remote Similarity	0.5634	NPC2265
Remote Similarity	0.563	NPC12857
Remote Similarity	0.5621	NPC141050
Remote Similarity	0.5615	NPC25565
Remote Similarity	0.5612	NPC21890
Remote Similarity	0.5605	NPC57976
Remote Similarity	0.56	NPC17497
Remote Similarity	0.56	NPC305602

Drug Structure

External Identifiers

TTD	DCL000900; DCL000824
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11408320
ChEBI
CAS Number

Drug Properties

Molecular Weight	299.08
ALogP	0.2664
MLogP	2.67
XLogP	3.293
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	21.26
RO5 Violation	0