NPASS drugs

Drug Information

Drug ID:	NPD694
Drug Name:
Molecular Formula:	C12H11ClO4
Canonical SMILES:	COC1=CC(=O)O[C@@H]1[C@H](c1ccccc1Cl)O
Standard InCHI:	InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3/t11-,12-/m0/s1
Standard InCHIKey:	ICDNYWJQGWNLFP-RYUDHWBXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD694

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	145
0.1-0.2	755
0.2-0.3	2324
0.3-0.4	6436
0.4-0.5	8478
0.5-0.6	10217
0.6-0.7	2427
0.7-0.8	94
0.8-0.85	12
0.85-0.9	2
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	0.8624	NPC82426
High Similarity	0.8624	NPC91820
Intermediate Similarity	0.823	NPC136962
Intermediate Similarity	0.8214	NPC242913
Intermediate Similarity	0.8214	NPC280616
Intermediate Similarity	0.8214	NPC171831
Intermediate Similarity	0.807	NPC37115
Intermediate Similarity	0.807	NPC474376
Intermediate Similarity	0.807	NPC472316
Intermediate Similarity	0.807	NPC472315
Intermediate Similarity	0.807	NPC475203
Intermediate Similarity	0.8	NPC277788
Intermediate Similarity	0.8	NPC475465
Intermediate Similarity	0.8	NPC472314
Intermediate Similarity	0.7881	NPC474314
Intermediate Similarity	0.7881	NPC185840
Intermediate Similarity	0.7826	NPC472919
Intermediate Similarity	0.775	NPC87069
Intermediate Similarity	0.7731	NPC234376
Intermediate Similarity	0.7679	NPC325499
Intermediate Similarity	0.7667	NPC265002
Intermediate Similarity	0.7652	NPC234305
Intermediate Similarity	0.7638	NPC475691
Intermediate Similarity	0.7627	NPC281604
Intermediate Similarity	0.7542	NPC156648
Intermediate Similarity	0.75	NPC160382
Intermediate Similarity	0.7479	NPC474364
Intermediate Similarity	0.7458	NPC477251
Intermediate Similarity	0.7438	NPC158282
Intermediate Similarity	0.7436	NPC85977
Intermediate Similarity	0.7431	NPC304760
Intermediate Similarity	0.7422	NPC475692
Intermediate Similarity	0.7422	NPC474283
Intermediate Similarity	0.7411	NPC23453
Intermediate Similarity	0.7391	NPC98911
Intermediate Similarity	0.7391	NPC472318
Intermediate Similarity	0.7387	NPC472319
Intermediate Similarity	0.736	NPC65791
Intermediate Similarity	0.7319	NPC86087
Intermediate Similarity	0.7317	NPC474363
Intermediate Similarity	0.7288	NPC324786
Intermediate Similarity	0.7273	NPC79543
Intermediate Similarity	0.7258	NPC469509
Intermediate Similarity	0.7239	NPC30390
Intermediate Similarity	0.7236	NPC272524
Intermediate Similarity	0.7227	NPC127676
Intermediate Similarity	0.7213	NPC477247
Intermediate Similarity	0.7207	NPC173443
Intermediate Similarity	0.7203	NPC304638
Intermediate Similarity	0.72	NPC296526
Intermediate Similarity	0.7182	NPC169050
Intermediate Similarity	0.7182	NPC96625
Intermediate Similarity	0.7182	NPC286608
Intermediate Similarity	0.7177	NPC172525
Intermediate Similarity	0.7165	NPC311091
Intermediate Similarity	0.7165	NPC309434
Intermediate Similarity	0.7165	NPC471033
Intermediate Similarity	0.7163	NPC182475
Intermediate Similarity	0.7156	NPC58616
Intermediate Similarity	0.7155	NPC160548
Intermediate Similarity	0.7155	NPC154517
Intermediate Similarity	0.7155	NPC135951
Intermediate Similarity	0.7155	NPC210529
Intermediate Similarity	0.7155	NPC175852
Intermediate Similarity	0.7154	NPC477250
Intermediate Similarity	0.7143	NPC148060
Intermediate Similarity	0.7132	NPC76453
Intermediate Similarity	0.713	NPC30361
Intermediate Similarity	0.712	NPC217472
Intermediate Similarity	0.7097	NPC17693
Intermediate Similarity	0.7094	NPC171843
Intermediate Similarity	0.7094	NPC80115
Intermediate Similarity	0.7077	NPC475328
Intermediate Similarity	0.7073	NPC476003
Intermediate Similarity	0.7073	NPC63345
Intermediate Similarity	0.7073	NPC323007
Intermediate Similarity	0.7073	NPC183700
Intermediate Similarity	0.7068	NPC61181
Intermediate Similarity	0.7063	NPC216387
Intermediate Similarity	0.7063	NPC233669
Intermediate Similarity	0.7063	NPC210531
Intermediate Similarity	0.7059	NPC291426
Intermediate Similarity	0.7049	NPC114741
Intermediate Similarity	0.7049	NPC469511
Intermediate Similarity	0.7049	NPC182549
Intermediate Similarity	0.7045	NPC246166
Intermediate Similarity	0.704	NPC308744
Intermediate Similarity	0.704	NPC95381
Intermediate Similarity	0.7037	NPC99394
Intermediate Similarity	0.7037	NPC329319
Intermediate Similarity	0.7037	NPC103326
Intermediate Similarity	0.7037	NPC87299
Intermediate Similarity	0.7034	NPC253746
Intermediate Similarity	0.7031	NPC203124
Intermediate Similarity	0.7027	NPC89377
Intermediate Similarity	0.7023	NPC132518
Intermediate Similarity	0.7023	NPC477151
Intermediate Similarity	0.7023	NPC327070
Intermediate Similarity	0.7016	NPC139946
Intermediate Similarity	0.7015	NPC103533
Intermediate Similarity	0.7015	NPC473993
Intermediate Similarity	0.7008	NPC128249
Intermediate Similarity	0.7008	NPC281277
Intermediate Similarity	0.7	NPC229600
Intermediate Similarity	0.7	NPC470849
Intermediate Similarity	0.7	NPC476872
Intermediate Similarity	0.7	NPC470848
Intermediate Similarity	0.7	NPC269644
Remote Similarity	0.6992	NPC216122
Remote Similarity	0.6992	NPC79608
Remote Similarity	0.6984	NPC33749
Remote Similarity	0.6984	NPC261453
Remote Similarity	0.6984	NPC328593
Remote Similarity	0.6984	NPC474685
Remote Similarity	0.6984	NPC235250
Remote Similarity	0.6975	NPC154905
Remote Similarity	0.6975	NPC60373
Remote Similarity	0.6975	NPC94343
Remote Similarity	0.697	NPC471466
Remote Similarity	0.697	NPC224208
Remote Similarity	0.697	NPC474275
Remote Similarity	0.697	NPC14141
Remote Similarity	0.6967	NPC194034
Remote Similarity	0.696	NPC48525
Remote Similarity	0.696	NPC477246
Remote Similarity	0.696	NPC477245
Remote Similarity	0.6953	NPC122117
Remote Similarity	0.6947	NPC11724
Remote Similarity	0.6944	NPC117180
Remote Similarity	0.6942	NPC37714
Remote Similarity	0.6942	NPC152384
Remote Similarity	0.6942	NPC227255
Remote Similarity	0.694	NPC147192
Remote Similarity	0.6935	NPC46844
Remote Similarity	0.6935	NPC474157
Remote Similarity	0.6935	NPC43584
Remote Similarity	0.6935	NPC260818
Remote Similarity	0.693	NPC119631
Remote Similarity	0.6929	NPC474967
Remote Similarity	0.6923	NPC280827
Remote Similarity	0.6923	NPC202474
Remote Similarity	0.6923	NPC243059
Remote Similarity	0.6923	NPC193193
Remote Similarity	0.6917	NPC60517
Remote Similarity	0.6917	NPC20443
Remote Similarity	0.6917	NPC146886
Remote Similarity	0.6911	NPC206341
Remote Similarity	0.6911	NPC184633
Remote Similarity	0.6909	NPC304538
Remote Similarity	0.6903	NPC220893
Remote Similarity	0.6899	NPC101503
Remote Similarity	0.6899	NPC329980
Remote Similarity	0.6897	NPC5472
Remote Similarity	0.6894	NPC325301
Remote Similarity	0.6894	NPC469927
Remote Similarity	0.6894	NPC52097
Remote Similarity	0.6891	NPC469481
Remote Similarity	0.6889	NPC471881
Remote Similarity	0.6889	NPC173150
Remote Similarity	0.6889	NPC472707
Remote Similarity	0.6889	NPC471882
Remote Similarity	0.6889	NPC288416
Remote Similarity	0.6889	NPC45224
Remote Similarity	0.6889	NPC35288
Remote Similarity	0.6889	NPC156692
Remote Similarity	0.6884	NPC273984
Remote Similarity	0.6884	NPC66643
Remote Similarity	0.688	NPC226250
Remote Similarity	0.688	NPC470825
Remote Similarity	0.688	NPC321852
Remote Similarity	0.6875	NPC123559
Remote Similarity	0.687	NPC204466
Remote Similarity	0.6866	NPC476033
Remote Similarity	0.6861	NPC17567
Remote Similarity	0.686	NPC2518
Remote Similarity	0.6855	NPC75272
Remote Similarity	0.6855	NPC471954
Remote Similarity	0.6855	NPC326187
Remote Similarity	0.685	NPC41851
Remote Similarity	0.6846	NPC109371
Remote Similarity	0.6846	NPC241634
Remote Similarity	0.6846	NPC263386
Remote Similarity	0.6846	NPC470215
Remote Similarity	0.6846	NPC141791
Remote Similarity	0.6846	NPC470214
Remote Similarity	0.6842	NPC213156
Remote Similarity	0.6842	NPC240108
Remote Similarity	0.6838	NPC219923
Remote Similarity	0.6838	NPC146540
Remote Similarity	0.6835	NPC2363
Remote Similarity	0.6829	NPC260952
Remote Similarity	0.6829	NPC251306
Remote Similarity	0.6829	NPC20485
Remote Similarity	0.6825	NPC131530
Remote Similarity	0.6825	NPC474176
Remote Similarity	0.6825	NPC161611
Remote Similarity	0.6818	NPC70752
Remote Similarity	0.6815	NPC471157
Remote Similarity	0.6815	NPC276047
Remote Similarity	0.6815	NPC474476

Drug Structure

External Identifiers

TTD	DIB001384
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	254.03
ALogP	-0.0454
MLogP	2.23
XLogP	2.228
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	55.76
RO5 Violation	0