NPASS drugs

Drug Information

Drug ID:	NPD1320
Drug Name:	1360707
Molecular Formula:	C14H17Cl2NO
Canonical SMILES:	COC[C@]12CNCC[C@@]2(C1)c1ccc(c(c1)Cl)Cl
Standard InCHI:	InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m1/s1
Standard InCHIKey:	ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1320

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	141
0.1-0.2	1140
0.2-0.3	6517
0.3-0.4	16517
0.4-0.5	6025
0.5-0.6	530
0.6-0.7	20
0.7-0.8	0
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
Remote Similarity	0.6947	NPC320656
Remote Similarity	0.6462	NPC313981
Remote Similarity	0.6429	NPC471310
Remote Similarity	0.6391	NPC113099
Remote Similarity	0.6385	NPC24777
Remote Similarity	0.6385	NPC158854
Remote Similarity	0.6308	NPC77294
Remote Similarity	0.6216	NPC316906
Remote Similarity	0.6202	NPC474559
Remote Similarity	0.6134	NPC258046
Remote Similarity	0.6111	NPC40488
Remote Similarity	0.6106	NPC139658
Remote Similarity	0.6094	NPC327226
Remote Similarity	0.6015	NPC292758
Remote Similarity	0.6015	NPC65855
Remote Similarity	0.6	NPC226778
Remote Similarity	0.6	NPC150254
Remote Similarity	0.6	NPC147000
Remote Similarity	0.6	NPC304761
Remote Similarity	0.6	NPC329430
Remote Similarity	0.5966	NPC169016
Remote Similarity	0.5966	NPC133162
Remote Similarity	0.5933	NPC478140
Remote Similarity	0.5912	NPC471318
Remote Similarity	0.5906	NPC313352
Remote Similarity	0.5871	NPC472103
Remote Similarity	0.5796	NPC264589
Remote Similarity	0.5786	NPC137096
Remote Similarity	0.5755	NPC101139
Remote Similarity	0.575	NPC104070
Remote Similarity	0.5748	NPC20142
Remote Similarity	0.5748	NPC215351
Remote Similarity	0.5748	NPC58674
Remote Similarity	0.5739	NPC276699
Remote Similarity	0.5736	NPC108606
Remote Similarity	0.5736	NPC164514
Remote Similarity	0.5736	NPC290515
Remote Similarity	0.5736	NPC303611
Remote Similarity	0.5736	NPC226096
Remote Similarity	0.5726	NPC12857
Remote Similarity	0.5724	NPC217277
Remote Similarity	0.5714	NPC67043
Remote Similarity	0.5694	NPC169485
Remote Similarity	0.5694	NPC291027
Remote Similarity	0.5694	NPC84281
Remote Similarity	0.5694	NPC213126
Remote Similarity	0.5694	NPC317474
Remote Similarity	0.5691	NPC60408
Remote Similarity	0.5691	NPC17497
Remote Similarity	0.5691	NPC305602
Remote Similarity	0.5664	NPC229235
Remote Similarity	0.5655	NPC298486
Remote Similarity	0.5652	NPC112609
Remote Similarity	0.5652	NPC113000
Remote Similarity	0.5652	NPC122327
Remote Similarity	0.5649	NPC214200
Remote Similarity	0.5649	NPC316797
Remote Similarity	0.5649	NPC228400
Remote Similarity	0.5645	NPC12429
Remote Similarity	0.5641	NPC290638
Remote Similarity	0.5641	NPC323204
Remote Similarity	0.5635	NPC470926
Remote Similarity	0.563	NPC309279
Remote Similarity	0.5629	NPC149379
Remote Similarity	0.5616	NPC328267
Remote Similarity	0.56	NPC470877

Drug Structure

External Identifiers

TTD	DIB016664
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	285.07
ALogP	1.0234
MLogP	2.56
XLogP	2.805
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	21.26
RO5 Violation	0