NPASS drugs

Drug Information

Drug ID:	NPD9552
Drug Name:	Chlorphenesin
Molecular Formula:	C9H11ClO3
Canonical SMILES:	OCC(COc1ccc(cc1)Cl)O
Standard InCHI:	InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2
Standard InCHIKey:	MXOAEAUPQDYUQM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9552

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	222
0.1-0.2	1741
0.2-0.3	8216
0.3-0.4	6843
0.4-0.5	5104
0.5-0.6	7377
0.6-0.7	1333
0.7-0.8	50
0.8-0.85	3
0.85-0.9	1
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
High Similarity	0.8586	NPC318429
Intermediate Similarity	0.8174	NPC204617
Intermediate Similarity	0.8019	NPC314803
Intermediate Similarity	0.8	NPC194034
Intermediate Similarity	0.7931	NPC161768
Intermediate Similarity	0.785	NPC132725
Intermediate Similarity	0.7815	NPC205213
Intermediate Similarity	0.7788	NPC46844
Intermediate Similarity	0.7624	NPC38459
Intermediate Similarity	0.7521	NPC142319
Intermediate Similarity	0.75	NPC17537
Intermediate Similarity	0.7477	NPC114325
Intermediate Similarity	0.7451	NPC125306
Intermediate Similarity	0.7436	NPC301735
Intermediate Similarity	0.7434	NPC41594
Intermediate Similarity	0.7419	NPC235370
Intermediate Similarity	0.7411	NPC108875
Intermediate Similarity	0.7411	NPC38079
Intermediate Similarity	0.7404	NPC206876
Intermediate Similarity	0.7387	NPC51633
Intermediate Similarity	0.735	NPC115379
Intermediate Similarity	0.7345	NPC470393
Intermediate Similarity	0.7345	NPC8302
Intermediate Similarity	0.7333	NPC9248
Intermediate Similarity	0.7333	NPC157213
Intermediate Similarity	0.7321	NPC192596
Intermediate Similarity	0.73	NPC124576
Intermediate Similarity	0.7282	NPC33756
Intermediate Similarity	0.7282	NPC23837
Intermediate Similarity	0.7281	NPC473653
Intermediate Similarity	0.7273	NPC228907
Intermediate Similarity	0.7217	NPC251306
Intermediate Similarity	0.7207	NPC307039
Intermediate Similarity	0.7207	NPC100870
Intermediate Similarity	0.7193	NPC307875
Intermediate Similarity	0.7156	NPC16649
Intermediate Similarity	0.7154	NPC60589
Intermediate Similarity	0.7154	NPC469708
Intermediate Similarity	0.7154	NPC193334
Intermediate Similarity	0.713	NPC322888
Intermediate Similarity	0.7119	NPC55300
Intermediate Similarity	0.7107	NPC154256
Intermediate Similarity	0.7107	NPC290470
Intermediate Similarity	0.7103	NPC302546
Intermediate Similarity	0.7097	NPC469412
Intermediate Similarity	0.7097	NPC198734
Intermediate Similarity	0.7097	NPC269242
Intermediate Similarity	0.7073	NPC163036
Intermediate Similarity	0.7059	NPC165646
Intermediate Similarity	0.7049	NPC142042
Intermediate Similarity	0.704	NPC57751
Intermediate Similarity	0.704	NPC226712
Intermediate Similarity	0.7018	NPC305205
Intermediate Similarity	0.7009	NPC47422
Remote Similarity	0.6992	NPC101503
Remote Similarity	0.6992	NPC329980
Remote Similarity	0.6984	NPC151237
Remote Similarity	0.6975	NPC78918
Remote Similarity	0.6975	NPC139617
Remote Similarity	0.6964	NPC95755
Remote Similarity	0.6964	NPC313918
Remote Similarity	0.696	NPC276195
Remote Similarity	0.696	NPC473875
Remote Similarity	0.6949	NPC474272
Remote Similarity	0.6942	NPC235250
Remote Similarity	0.6923	NPC227894
Remote Similarity	0.6923	NPC258171
Remote Similarity	0.6923	NPC124712
Remote Similarity	0.6905	NPC127389
Remote Similarity	0.6905	NPC290451
Remote Similarity	0.6903	NPC471576
Remote Similarity	0.6899	NPC8058
Remote Similarity	0.6891	NPC137685
Remote Similarity	0.6885	NPC301321
Remote Similarity	0.6875	NPC287429
Remote Similarity	0.6875	NPC221090
Remote Similarity	0.6875	NPC293701
Remote Similarity	0.6875	NPC25817
Remote Similarity	0.6875	NPC48990
Remote Similarity	0.6875	NPC114901
Remote Similarity	0.6864	NPC241549
Remote Similarity	0.6855	NPC283616
Remote Similarity	0.685	NPC71090
Remote Similarity	0.685	NPC152722
Remote Similarity	0.6842	NPC66643
Remote Similarity	0.6838	NPC232654
Remote Similarity	0.6835	NPC473874
Remote Similarity	0.6833	NPC266932
Remote Similarity	0.6825	NPC475529
Remote Similarity	0.6822	NPC470510
Remote Similarity	0.6822	NPC207179
Remote Similarity	0.6822	NPC278552
Remote Similarity	0.6822	NPC167571
Remote Similarity	0.6818	NPC174048
Remote Similarity	0.681	NPC283546
Remote Similarity	0.6807	NPC233731
Remote Similarity	0.6807	NPC36108
Remote Similarity	0.6807	NPC7097
Remote Similarity	0.6807	NPC246358
Remote Similarity	0.6803	NPC161696
Remote Similarity	0.68	NPC24474
Remote Similarity	0.68	NPC135961
Remote Similarity	0.68	NPC311595
Remote Similarity	0.6797	NPC217854
Remote Similarity	0.6797	NPC192810
Remote Similarity	0.6789	NPC177844
Remote Similarity	0.6789	NPC259134
Remote Similarity	0.6789	NPC99886
Remote Similarity	0.6789	NPC8002
Remote Similarity	0.6774	NPC164386
Remote Similarity	0.6772	NPC14287
Remote Similarity	0.6772	NPC470804
Remote Similarity	0.6769	NPC298845
Remote Similarity	0.6769	NPC233559
Remote Similarity	0.6752	NPC473855
Remote Similarity	0.6752	NPC128730
Remote Similarity	0.6746	NPC148615
Remote Similarity	0.6746	NPC177475
Remote Similarity	0.6746	NPC35071
Remote Similarity	0.6744	NPC109822
Remote Similarity	0.6744	NPC94276
Remote Similarity	0.6742	NPC246991
Remote Similarity	0.6727	NPC71853
Remote Similarity	0.672	NPC474214
Remote Similarity	0.672	NPC255675
Remote Similarity	0.6719	NPC476142
Remote Similarity	0.6719	NPC209567
Remote Similarity	0.6719	NPC27198
Remote Similarity	0.6718	NPC163332
Remote Similarity	0.6718	NPC319625
Remote Similarity	0.6718	NPC41706
Remote Similarity	0.6718	NPC474119
Remote Similarity	0.6718	NPC111247
Remote Similarity	0.6718	NPC37074
Remote Similarity	0.6718	NPC147821
Remote Similarity	0.6718	NPC198798
Remote Similarity	0.6718	NPC140750
Remote Similarity	0.6718	NPC292056
Remote Similarity	0.6718	NPC118787
Remote Similarity	0.6718	NPC183181
Remote Similarity	0.6696	NPC107101
Remote Similarity	0.6695	NPC176971
Remote Similarity	0.6694	NPC8547
Remote Similarity	0.6694	NPC173746
Remote Similarity	0.6694	NPC195873
Remote Similarity	0.6694	NPC257124
Remote Similarity	0.6694	NPC221049
Remote Similarity	0.6694	NPC156840
Remote Similarity	0.6693	NPC199023
Remote Similarity	0.6692	NPC12308
Remote Similarity	0.6692	NPC194519
Remote Similarity	0.6667	NPC474603
Remote Similarity	0.6667	NPC474320
Remote Similarity	0.6667	NPC321956
Remote Similarity	0.6667	NPC149545
Remote Similarity	0.6667	NPC470837
Remote Similarity	0.6667	NPC12987
Remote Similarity	0.6667	NPC247146
Remote Similarity	0.6667	NPC181969
Remote Similarity	0.6667	NPC320987
Remote Similarity	0.6667	NPC146540
Remote Similarity	0.6667	NPC40377
Remote Similarity	0.6667	NPC2363
Remote Similarity	0.6667	NPC72529
Remote Similarity	0.6667	NPC302378
Remote Similarity	0.6667	NPC474130
Remote Similarity	0.6667	NPC198487
Remote Similarity	0.6641	NPC54872
Remote Similarity	0.6641	NPC476343
Remote Similarity	0.6641	NPC343720
Remote Similarity	0.6641	NPC312675
Remote Similarity	0.6641	NPC171533
Remote Similarity	0.6641	NPC262156
Remote Similarity	0.6641	NPC189589
Remote Similarity	0.6641	NPC113865
Remote Similarity	0.6641	NPC191037
Remote Similarity	0.6641	NPC184651
Remote Similarity	0.6641	NPC473853
Remote Similarity	0.6641	NPC178284
Remote Similarity	0.6641	NPC58607
Remote Similarity	0.6641	NPC470212
Remote Similarity	0.6641	NPC469622
Remote Similarity	0.6641	NPC324571
Remote Similarity	0.664	NPC76915
Remote Similarity	0.664	NPC86947
Remote Similarity	0.664	NPC151617
Remote Similarity	0.6639	NPC266116
Remote Similarity	0.6639	NPC157473
Remote Similarity	0.6639	NPC151530
Remote Similarity	0.6638	NPC307425
Remote Similarity	0.6638	NPC310905
Remote Similarity	0.6638	NPC12714
Remote Similarity	0.6617	NPC273295
Remote Similarity	0.6617	NPC470258
Remote Similarity	0.6617	NPC97326
Remote Similarity	0.6617	NPC166040
Remote Similarity	0.6617	NPC285339
Remote Similarity	0.6617	NPC222004
Remote Similarity	0.6617	NPC218856
Remote Similarity	0.6617	NPC86030

Drug Structure

External Identifiers

TTD
DrugBank	DB00856
ChEMBL	CHEMBL388751
IUPHAR/BPS
PharmaGKB	PA164784022
KEGG Drug
PubChem CID
ChEBI	3642
CAS Number	104-29-0

Drug Properties

Molecular Weight	202.04
ALogP	-0.3576
MLogP	2.01
XLogP	1.067
HDA	2
HBD	2
Rotatable Bonds	7
TPSA	49.69
RO5 Violation	0