NPASS drugs

Drug Information

Drug ID:	NPD190
Drug Name:	ATI-0917
Molecular Formula:	C10H12ClNO2
Canonical SMILES:	CC(OC(=Nc1cccc(c1)Cl)O)C
Standard InCHI:	InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
Standard InCHIKey:	CWJSHJJYOPWUGX-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD190

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	72
0.1-0.2	2285
0.2-0.3	12580
0.3-0.4	12968
0.4-0.5	2697
0.5-0.6	259
0.6-0.7	24
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	0.9588	NPC313810
Intermediate Similarity	0.7684	NPC307456
Intermediate Similarity	0.7526	NPC15839
Intermediate Similarity	0.7087	NPC240134
Intermediate Similarity	0.7019	NPC78154
Remote Similarity	0.6899	NPC313352
Remote Similarity	0.6822	NPC476483
Remote Similarity	0.6771	NPC66775
Remote Similarity	0.6698	NPC92689
Remote Similarity	0.6667	NPC316435
Remote Similarity	0.6667	NPC297532
Remote Similarity	0.6532	NPC317564
Remote Similarity	0.6522	NPC473874
Remote Similarity	0.6458	NPC271732
Remote Similarity	0.641	NPC76327
Remote Similarity	0.6364	NPC301874
Remote Similarity	0.6364	NPC264782
Remote Similarity	0.6303	NPC255721
Remote Similarity	0.626	NPC101372
Remote Similarity	0.625	NPC9336
Remote Similarity	0.6207	NPC474430
Remote Similarity	0.6207	NPC471310
Remote Similarity	0.619	NPC134825
Remote Similarity	0.6087	NPC75496
Remote Similarity	0.6075	NPC229477
Remote Similarity	0.6068	NPC178681
Remote Similarity	0.6053	NPC238430
Remote Similarity	0.6036	NPC245259
Remote Similarity	0.6031	NPC325013
Remote Similarity	0.5952	NPC125416
Remote Similarity	0.592	NPC471318
Remote Similarity	0.5909	NPC111233
Remote Similarity	0.5909	NPC30445
Remote Similarity	0.5897	NPC326792
Remote Similarity	0.5856	NPC107135
Remote Similarity	0.5856	NPC315403
Remote Similarity	0.5818	NPC43655
Remote Similarity	0.5818	NPC262295
Remote Similarity	0.5809	NPC473987
Remote Similarity	0.5794	NPC470550
Remote Similarity	0.5794	NPC205652
Remote Similarity	0.5763	NPC70201
Remote Similarity	0.5758	NPC328683
Remote Similarity	0.5758	NPC283130
Remote Similarity	0.5739	NPC58674
Remote Similarity	0.5736	NPC228515
Remote Similarity	0.5714	NPC159589
Remote Similarity	0.5714	NPC176858
Remote Similarity	0.5714	NPC325599
Remote Similarity	0.5714	NPC322735
Remote Similarity	0.5714	NPC315632
Remote Similarity	0.5714	NPC173991
Remote Similarity	0.5704	NPC469949
Remote Similarity	0.5703	NPC147957
Remote Similarity	0.5676	NPC473031
Remote Similarity	0.5669	NPC329190
Remote Similarity	0.5667	NPC311660
Remote Similarity	0.5664	NPC191444
Remote Similarity	0.5662	NPC197680
Remote Similarity	0.5662	NPC259098
Remote Similarity	0.5652	NPC313466
Remote Similarity	0.5649	NPC316582
Remote Similarity	0.5625	NPC12429
Remote Similarity	0.562	NPC256838
Remote Similarity	0.5616	NPC477556
Remote Similarity	0.561	NPC37584
Remote Similarity	0.561	NPC172170
Remote Similarity	0.561	NPC44836
Remote Similarity	0.561	NPC20322
Remote Similarity	0.5607	NPC309279
Remote Similarity	0.56	NPC226914

Drug Structure

External Identifiers

TTD	DIB007332
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	213.06
ALogP	1.2657
MLogP	2.12
XLogP	3.779
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	41.82
RO5 Violation	0