NPASS drugs

Drug Information

Drug ID:	NPD233
Drug Name:
Molecular Formula:	C10H13ClN2
Canonical SMILES:	Clc1cccc(c1)N1CCNCC1
Standard InCHI:	InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
Standard InCHIKey:	VHFVKMTVMIZMIK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD233

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	1826
0.1-0.2	10342
0.2-0.3	12607
0.3-0.4	3887
0.4-0.5	1788
0.5-0.6	387
0.6-0.7	46
0.7-0.8	7
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	0.7755	NPC134825
Intermediate Similarity	0.7672	NPC125416
Intermediate Similarity	0.76	NPC229477
Intermediate Similarity	0.7321	NPC313362
Intermediate Similarity	0.7308	NPC240134
Intermediate Similarity	0.728	NPC469949
Intermediate Similarity	0.7054	NPC291610
Remote Similarity	0.6953	NPC321053
Remote Similarity	0.6935	NPC475915
Remote Similarity	0.6783	NPC328877
Remote Similarity	0.6768	NPC301874
Remote Similarity	0.6701	NPC271732
Remote Similarity	0.6696	NPC474430
Remote Similarity	0.6695	NPC302790
Remote Similarity	0.6637	NPC317642
Remote Similarity	0.6579	NPC316435
Remote Similarity	0.6555	NPC77294
Remote Similarity	0.6532	NPC313673
Remote Similarity	0.6507	NPC476464
Remote Similarity	0.6471	NPC20322
Remote Similarity	0.6471	NPC325599
Remote Similarity	0.6441	NPC313810
Remote Similarity	0.6422	NPC297532
Remote Similarity	0.6412	NPC252794
Remote Similarity	0.6389	NPC258046
Remote Similarity	0.6379	NPC326792
Remote Similarity	0.6333	NPC434
Remote Similarity	0.6333	NPC79618
Remote Similarity	0.629	NPC296163
Remote Similarity	0.622	NPC313449
Remote Similarity	0.6204	NPC169016
Remote Similarity	0.6204	NPC313352
Remote Similarity	0.6197	NPC476454
Remote Similarity	0.6176	NPC66775
Remote Similarity	0.617	NPC315348
Remote Similarity	0.617	NPC32002
Remote Similarity	0.6161	NPC191444
Remote Similarity	0.6154	NPC75496
Remote Similarity	0.6119	NPC145754
Remote Similarity	0.6115	NPC198988
Remote Similarity	0.6095	NPC12857
Remote Similarity	0.6094	NPC192209
Remote Similarity	0.6087	NPC329430
Remote Similarity	0.6075	NPC307456
Remote Similarity	0.6071	NPC173991
Remote Similarity	0.6071	NPC176858
Remote Similarity	0.6071	NPC325252
Remote Similarity	0.6063	NPC143156
Remote Similarity	0.6036	NPC262295
Remote Similarity	0.6032	NPC314141
Remote Similarity	0.6032	NPC187036
Remote Similarity	0.6018	NPC92689
Remote Similarity	0.6016	NPC164802
Remote Similarity	0.5982	NPC111233
Remote Similarity	0.5982	NPC30445
Remote Similarity	0.5971	NPC162417
Remote Similarity	0.5971	NPC316104
Remote Similarity	0.5969	NPC31651
Remote Similarity	0.5963	NPC104070
Remote Similarity	0.5963	NPC15839
Remote Similarity	0.5954	NPC317564
Remote Similarity	0.5944	NPC88097
Remote Similarity	0.5938	NPC288232
Remote Similarity	0.5929	NPC315403
Remote Similarity	0.5926	NPC146373
Remote Similarity	0.5926	NPC245244
Remote Similarity	0.5926	NPC166424
Remote Similarity	0.5913	NPC108800
Remote Similarity	0.5912	NPC473417
Remote Similarity	0.5882	NPC477591
Remote Similarity	0.5882	NPC213774
Remote Similarity	0.5865	NPC268534
Remote Similarity	0.5862	NPC322040
Remote Similarity	0.5852	NPC27740
Remote Similarity	0.5827	NPC282398
Remote Similarity	0.5827	NPC476685
Remote Similarity	0.5827	NPC476687
Remote Similarity	0.5827	NPC476689
Remote Similarity	0.5818	NPC119677
Remote Similarity	0.5814	NPC218710
Remote Similarity	0.581	NPC98976
Remote Similarity	0.5802	NPC320656
Remote Similarity	0.5793	NPC115611
Remote Similarity	0.5766	NPC476950
Remote Similarity	0.576	NPC231655
Remote Similarity	0.5755	NPC139658
Remote Similarity	0.5755	NPC271642
Remote Similarity	0.5752	NPC43655
Remote Similarity	0.5743	NPC204141
Remote Similarity	0.5743	NPC470440
Remote Similarity	0.5734	NPC218268
Remote Similarity	0.5726	NPC469330
Remote Similarity	0.5724	NPC471164
Remote Similarity	0.5714	NPC179605
Remote Similarity	0.5714	NPC316582
Remote Similarity	0.5714	NPC279385
Remote Similarity	0.5701	NPC98269
Remote Similarity	0.5701	NPC325662
Remote Similarity	0.5694	NPC471312
Remote Similarity	0.569	NPC470926
Remote Similarity	0.5685	NPC59084
Remote Similarity	0.5685	NPC2949
Remote Similarity	0.5682	NPC228515
Remote Similarity	0.5682	NPC264580
Remote Similarity	0.5672	NPC103292
Remote Similarity	0.5667	NPC469811
Remote Similarity	0.5659	NPC57051
Remote Similarity	0.5656	NPC83987
Remote Similarity	0.5652	NPC107135
Remote Similarity	0.5646	NPC473868
Remote Similarity	0.5646	NPC63157
Remote Similarity	0.5639	NPC177684
Remote Similarity	0.5639	NPC291962
Remote Similarity	0.5639	NPC226143
Remote Similarity	0.5638	NPC264589
Remote Similarity	0.5629	NPC321911
Remote Similarity	0.5608	NPC320863
Remote Similarity	0.5606	NPC148140
Remote Similarity	0.5603	NPC78154
Remote Similarity	0.5603	NPC22079
Remote Similarity	0.5603	NPC53044
Remote Similarity	0.56	NPC63545

Drug Structure

External Identifiers

TTD	DIB000104
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	196.08
ALogP	0.3835
MLogP	2.23
XLogP	1.895
HDA	2
HBD	1
Rotatable Bonds	2
TPSA	15.27
RO5 Violation	0