NPASS drugs

Drug Information

Drug ID:	NPD2796
Drug Name:
Molecular Formula:	C18H16O3
Canonical SMILES:	CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C
Standard InCHI:	InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
Standard InCHIKey:	SFBODOKJTYAUCM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2796

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	292
0.1-0.2	1243
0.2-0.3	2447
0.3-0.4	6184
0.4-0.5	7029
0.5-0.6	2602
0.6-0.7	4627
0.7-0.8	3717
0.8-0.85	1651
0.85-0.9	792
0.9-0.95	296
0.95-1	10

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	0.9847	NPC254741
High Similarity	0.9769	NPC292998
High Similarity	0.9621	NPC99854
High Similarity	0.9618	NPC223354
High Similarity	0.9615	NPC284424
High Similarity	0.9556	NPC472409
High Similarity	0.9545	NPC125269
High Similarity	0.9542	NPC101294
High Similarity	0.9542	NPC473655
High Similarity	0.9542	NPC182428
High Similarity	0.9481	NPC136095
High Similarity	0.9481	NPC11566
High Similarity	0.9478	NPC259685
High Similarity	0.9466	NPC278556
High Similarity	0.9403	NPC161196
High Similarity	0.9348	NPC59522
High Similarity	0.9333	NPC103001
High Similarity	0.9333	NPC228661
High Similarity	0.9333	NPC157855
High Similarity	0.9313	NPC228184
High Similarity	0.9281	NPC471590
High Similarity	0.9281	NPC179970
High Similarity	0.9275	NPC147145
High Similarity	0.927	NPC171094
High Similarity	0.927	NPC110228
High Similarity	0.927	NPC6407
High Similarity	0.927	NPC188243
High Similarity	0.9265	NPC17848
High Similarity	0.9265	NPC124269
High Similarity	0.9259	NPC61546
High Similarity	0.9259	NPC240593
High Similarity	0.9259	NPC72452
High Similarity	0.9248	NPC229646
High Similarity	0.9237	NPC211120
High Similarity	0.9231	NPC41721
High Similarity	0.922	NPC168085
High Similarity	0.9209	NPC75049
High Similarity	0.9209	NPC221432
High Similarity	0.9209	NPC169591
High Similarity	0.9209	NPC164980
High Similarity	0.9209	NPC149026
High Similarity	0.9209	NPC143896
High Similarity	0.9209	NPC257097
High Similarity	0.9209	NPC150408
High Similarity	0.9209	NPC39329
High Similarity	0.9209	NPC175504
High Similarity	0.9209	NPC68104
High Similarity	0.9209	NPC91560
High Similarity	0.9209	NPC310130
High Similarity	0.9209	NPC17262
High Similarity	0.9203	NPC22467
High Similarity	0.9203	NPC103362
High Similarity	0.9203	NPC110969
High Similarity	0.9203	NPC52576
High Similarity	0.9197	NPC150648
High Similarity	0.9197	NPC329203
High Similarity	0.9197	NPC225153
High Similarity	0.9197	NPC20709
High Similarity	0.9197	NPC140890
High Similarity	0.9197	NPC274784
High Similarity	0.9197	NPC310135
High Similarity	0.9197	NPC265871
High Similarity	0.9197	NPC222342
High Similarity	0.9191	NPC250266
High Similarity	0.9191	NPC303644
High Similarity	0.9191	NPC116632
High Similarity	0.9191	NPC266597
High Similarity	0.9191	NPC188879
High Similarity	0.9191	NPC84585
High Similarity	0.9191	NPC209560
High Similarity	0.9191	NPC294409
High Similarity	0.9191	NPC181124
High Similarity	0.9191	NPC162680
High Similarity	0.9191	NPC7013
High Similarity	0.9191	NPC476480
High Similarity	0.9185	NPC46869
High Similarity	0.9179	NPC247743
High Similarity	0.916	NPC473907
High Similarity	0.9155	NPC317492
High Similarity	0.9149	NPC23728
High Similarity	0.9149	NPC237635
High Similarity	0.9149	NPC104406
High Similarity	0.9149	NPC24673
High Similarity	0.9149	NPC201731
High Similarity	0.9149	NPC110303
High Similarity	0.9149	NPC79469
High Similarity	0.9149	NPC473077
High Similarity	0.9149	NPC97716
High Similarity	0.9149	NPC471285
High Similarity	0.9149	NPC296998
High Similarity	0.9143	NPC124780
High Similarity	0.9143	NPC197252
High Similarity	0.9143	NPC236766
High Similarity	0.9143	NPC473015
High Similarity	0.9143	NPC209040
High Similarity	0.9143	NPC224714
High Similarity	0.9143	NPC234629
High Similarity	0.9143	NPC87486
High Similarity	0.9143	NPC473013
High Similarity	0.9143	NPC311741
High Similarity	0.9143	NPC319752
High Similarity	0.9137	NPC182852
High Similarity	0.9137	NPC107572
High Similarity	0.9137	NPC161506
High Similarity	0.9137	NPC166482
High Similarity	0.9137	NPC76338
High Similarity	0.9137	NPC306829
High Similarity	0.9137	NPC11561
High Similarity	0.9137	NPC177354
High Similarity	0.9137	NPC202981
High Similarity	0.9137	NPC125855
High Similarity	0.9137	NPC226636
High Similarity	0.9137	NPC167624
High Similarity	0.9137	NPC76372
High Similarity	0.9137	NPC166934
High Similarity	0.9137	NPC194432
High Similarity	0.9137	NPC148757
High Similarity	0.9137	NPC1089
High Similarity	0.9137	NPC10937
High Similarity	0.9137	NPC328164
High Similarity	0.9137	NPC220998
High Similarity	0.9137	NPC228504
High Similarity	0.9137	NPC32739
High Similarity	0.9137	NPC37496
High Similarity	0.9137	NPC78
High Similarity	0.9137	NPC265040
High Similarity	0.9137	NPC227579
High Similarity	0.9137	NPC296917
High Similarity	0.9137	NPC324436
High Similarity	0.9137	NPC64915
High Similarity	0.9137	NPC223500
High Similarity	0.9137	NPC324134
High Similarity	0.9137	NPC66515
High Similarity	0.9137	NPC40833
High Similarity	0.913	NPC159275
High Similarity	0.913	NPC129853
High Similarity	0.913	NPC76445
High Similarity	0.913	NPC259166
High Similarity	0.913	NPC261227
High Similarity	0.913	NPC241100
High Similarity	0.913	NPC475680
High Similarity	0.913	NPC144118
High Similarity	0.913	NPC213659
High Similarity	0.913	NPC215311
High Similarity	0.913	NPC172250
High Similarity	0.913	NPC204985
High Similarity	0.913	NPC172986
High Similarity	0.913	NPC219917
High Similarity	0.913	NPC48624
High Similarity	0.913	NPC150522
High Similarity	0.913	NPC270883
High Similarity	0.913	NPC80962
High Similarity	0.913	NPC326109
High Similarity	0.913	NPC284550
High Similarity	0.913	NPC305355
High Similarity	0.9124	NPC280284
High Similarity	0.9124	NPC279668
High Similarity	0.9124	NPC147686
High Similarity	0.9124	NPC188947
High Similarity	0.9124	NPC329225
High Similarity	0.9124	NPC99333
High Similarity	0.9124	NPC278323
High Similarity	0.9124	NPC472460
High Similarity	0.9124	NPC276905
High Similarity	0.9124	NPC55162
High Similarity	0.9124	NPC90665
High Similarity	0.9124	NPC309154
High Similarity	0.9124	NPC12175
High Similarity	0.9118	NPC29353
High Similarity	0.9118	NPC47815
High Similarity	0.9118	NPC13408
High Similarity	0.9118	NPC124784
High Similarity	0.9118	NPC234133
High Similarity	0.9118	NPC473887
High Similarity	0.9118	NPC127447
High Similarity	0.9118	NPC194281
High Similarity	0.9118	NPC231772
High Similarity	0.9091	NPC61258
High Similarity	0.9091	NPC473894
High Similarity	0.9085	NPC266572
High Similarity	0.9085	NPC6511
High Similarity	0.9085	NPC132592
High Similarity	0.9085	NPC160821
High Similarity	0.9084	NPC49852
High Similarity	0.9084	NPC475496
High Similarity	0.9078	NPC474161
High Similarity	0.9078	NPC470647
High Similarity	0.9078	NPC246948
High Similarity	0.9078	NPC142405
High Similarity	0.9078	NPC176229
High Similarity	0.9078	NPC54577
High Similarity	0.9078	NPC476088
High Similarity	0.9078	NPC20488
High Similarity	0.9078	NPC111786
High Similarity	0.9078	NPC83357
High Similarity	0.9078	NPC267375
High Similarity	0.9078	NPC88964
High Similarity	0.9078	NPC301276
High Similarity	0.9078	NPC214774
High Similarity	0.9078	NPC195621

Drug Structure

NPD2796 OpenBabel08211702552D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001476
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3747
ChEBI
CAS Number

Drug Properties

Molecular Weight	280.11
ALogP	-0.7686
MLogP	3.11
XLogP	5.895
HDA	1
HBD	0
Rotatable Bonds	5
TPSA	35.53
RO5 Violation	1