NPASS drugs

Drug Information

Drug ID:	NPD2029
Drug Name:
Molecular Formula:	C16H17NO3
Canonical SMILES:	NC[C@@H]1O[C@@H](Cc2c1ccc(c2O)O)c1ccccc1
Standard InCHI:	InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1
Standard InCHIKey:	SUHGRZPINGKYNV-GJZGRUSLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2029

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	148
0.1-0.2	975
0.2-0.3	2499
0.3-0.4	8051
0.4-0.5	5467
0.5-0.6	5016
0.6-0.7	7131
0.7-0.8	1589
0.8-0.85	14
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	0.8485	NPC470414
Intermediate Similarity	0.8409	NPC118522
Intermediate Similarity	0.8409	NPC169207
Intermediate Similarity	0.8409	NPC115627
Intermediate Similarity	0.8273	NPC329595
Intermediate Similarity	0.8273	NPC326599
Intermediate Similarity	0.8176	NPC115144
Intermediate Similarity	0.8176	NPC277857
Intermediate Similarity	0.8056	NPC234952
Intermediate Similarity	0.8029	NPC473451
Intermediate Similarity	0.8014	NPC99795
Intermediate Similarity	0.8	NPC299583
Intermediate Similarity	0.8	NPC148366
Intermediate Similarity	0.8	NPC311293
Intermediate Similarity	0.7986	NPC323775
Intermediate Similarity	0.7986	NPC236347
Intermediate Similarity	0.7974	NPC2295
Intermediate Similarity	0.7974	NPC477564
Intermediate Similarity	0.7971	NPC257682
Intermediate Similarity	0.7971	NPC146355
Intermediate Similarity	0.7971	NPC131747
Intermediate Similarity	0.7958	NPC78575
Intermediate Similarity	0.7945	NPC32630
Intermediate Similarity	0.7939	NPC146422
Intermediate Similarity	0.7922	NPC150670
Intermediate Similarity	0.7902	NPC59239
Intermediate Similarity	0.7899	NPC140359
Intermediate Similarity	0.7899	NPC13020
Intermediate Similarity	0.7877	NPC219233
Intermediate Similarity	0.7877	NPC211468
Intermediate Similarity	0.7877	NPC170170
Intermediate Similarity	0.7872	NPC474178
Intermediate Similarity	0.7872	NPC245826
Intermediate Similarity	0.7872	NPC252307
Intermediate Similarity	0.7847	NPC11060
Intermediate Similarity	0.7843	NPC277669
Intermediate Similarity	0.7843	NPC76213
Intermediate Similarity	0.7838	NPC265075
Intermediate Similarity	0.7823	NPC323123
Intermediate Similarity	0.7808	NPC160607
Intermediate Similarity	0.7808	NPC41473
Intermediate Similarity	0.7808	NPC14600
Intermediate Similarity	0.7808	NPC204848
Intermediate Similarity	0.7808	NPC312770
Intermediate Similarity	0.7793	NPC471942
Intermediate Similarity	0.7793	NPC478085
Intermediate Similarity	0.777	NPC318777
Intermediate Similarity	0.7763	NPC470935
Intermediate Similarity	0.7763	NPC471032
Intermediate Similarity	0.7762	NPC143483
Intermediate Similarity	0.7746	NPC72529
Intermediate Similarity	0.7746	NPC11258
Intermediate Similarity	0.7746	NPC21867
Intermediate Similarity	0.7746	NPC184733
Intermediate Similarity	0.7746	NPC129570
Intermediate Similarity	0.7746	NPC282703
Intermediate Similarity	0.7746	NPC45774
Intermediate Similarity	0.7746	NPC128208
Intermediate Similarity	0.7744	NPC471485
Intermediate Similarity	0.7742	NPC475557
Intermediate Similarity	0.774	NPC112939
Intermediate Similarity	0.774	NPC121812
Intermediate Similarity	0.774	NPC470356
Intermediate Similarity	0.774	NPC473413
Intermediate Similarity	0.774	NPC112246
Intermediate Similarity	0.774	NPC164787
Intermediate Similarity	0.774	NPC151224
Intermediate Similarity	0.774	NPC94750
Intermediate Similarity	0.774	NPC474206
Intermediate Similarity	0.773	NPC192135
Intermediate Similarity	0.773	NPC66341
Intermediate Similarity	0.773	NPC477020
Intermediate Similarity	0.7712	NPC207824
Intermediate Similarity	0.7712	NPC477565
Intermediate Similarity	0.7712	NPC60538
Intermediate Similarity	0.7712	NPC103379
Intermediate Similarity	0.7708	NPC312341
Intermediate Similarity	0.7704	NPC301651
Intermediate Similarity	0.7704	NPC473556
Intermediate Similarity	0.7692	NPC5851
Intermediate Similarity	0.7692	NPC86030
Intermediate Similarity	0.7687	NPC227503
Intermediate Similarity	0.7687	NPC306441
Intermediate Similarity	0.7687	NPC230734
Intermediate Similarity	0.7687	NPC474639
Intermediate Similarity	0.7687	NPC302701
Intermediate Similarity	0.7687	NPC162659
Intermediate Similarity	0.7687	NPC120280
Intermediate Similarity	0.7687	NPC16435
Intermediate Similarity	0.7687	NPC248727
Intermediate Similarity	0.7687	NPC269091
Intermediate Similarity	0.7687	NPC265433
Intermediate Similarity	0.7687	NPC270456
Intermediate Similarity	0.7683	NPC329969
Intermediate Similarity	0.7682	NPC473108
Intermediate Similarity	0.7682	NPC473845
Intermediate Similarity	0.7682	NPC50250
Intermediate Similarity	0.7676	NPC21563
Intermediate Similarity	0.7676	NPC106511
Intermediate Similarity	0.7676	NPC118533
Intermediate Similarity	0.7676	NPC165045
Intermediate Similarity	0.7671	NPC311256
Intermediate Similarity	0.7671	NPC193026
Intermediate Similarity	0.7671	NPC187616
Intermediate Similarity	0.7671	NPC49603
Intermediate Similarity	0.766	NPC148627
Intermediate Similarity	0.7655	NPC201587
Intermediate Similarity	0.7655	NPC78770
Intermediate Similarity	0.7655	NPC15658
Intermediate Similarity	0.7655	NPC254275
Intermediate Similarity	0.7655	NPC303144
Intermediate Similarity	0.7655	NPC261619
Intermediate Similarity	0.7655	NPC253105
Intermediate Similarity	0.7655	NPC185604
Intermediate Similarity	0.7655	NPC219876
Intermediate Similarity	0.7655	NPC126029
Intermediate Similarity	0.7655	NPC61477
Intermediate Similarity	0.7651	NPC309124
Intermediate Similarity	0.7651	NPC184797
Intermediate Similarity	0.7643	NPC471693
Intermediate Similarity	0.764	NPC124657
Intermediate Similarity	0.7639	NPC174495
Intermediate Similarity	0.7639	NPC42300
Intermediate Similarity	0.7639	NPC242807
Intermediate Similarity	0.7639	NPC257582
Intermediate Similarity	0.7639	NPC77040
Intermediate Similarity	0.7639	NPC153739
Intermediate Similarity	0.7639	NPC126836
Intermediate Similarity	0.7639	NPC145305
Intermediate Similarity	0.7639	NPC187998
Intermediate Similarity	0.7639	NPC241522
Intermediate Similarity	0.7639	NPC64201
Intermediate Similarity	0.7639	NPC92164
Intermediate Similarity	0.7635	NPC102904
Intermediate Similarity	0.7635	NPC176051
Intermediate Similarity	0.7635	NPC211549
Intermediate Similarity	0.7635	NPC94994
Intermediate Similarity	0.7635	NPC103976
Intermediate Similarity	0.7635	NPC474282
Intermediate Similarity	0.7635	NPC107551
Intermediate Similarity	0.7635	NPC326797
Intermediate Similarity	0.7625	NPC1229
Intermediate Similarity	0.7622	NPC472968
Intermediate Similarity	0.7619	NPC234333
Intermediate Similarity	0.7619	NPC260898
Intermediate Similarity	0.7619	NPC47398
Intermediate Similarity	0.7619	NPC61946
Intermediate Similarity	0.7616	NPC163508
Intermediate Similarity	0.7616	NPC469630
Intermediate Similarity	0.7616	NPC173203
Intermediate Similarity	0.7609	NPC472071
Intermediate Similarity	0.7607	NPC477562
Intermediate Similarity	0.7607	NPC69712
Intermediate Similarity	0.7607	NPC26240
Intermediate Similarity	0.7606	NPC178284
Intermediate Similarity	0.7606	NPC191037
Intermediate Similarity	0.7606	NPC58607
Intermediate Similarity	0.7603	NPC474453
Intermediate Similarity	0.7603	NPC170185
Intermediate Similarity	0.76	NPC178054
Intermediate Similarity	0.76	NPC471389
Intermediate Similarity	0.7591	NPC85276
Intermediate Similarity	0.7586	NPC42760
Intermediate Similarity	0.7586	NPC161557
Intermediate Similarity	0.7586	NPC40432
Intermediate Similarity	0.7586	NPC268342
Intermediate Similarity	0.7586	NPC214869
Intermediate Similarity	0.7586	NPC228346
Intermediate Similarity	0.7586	NPC27843
Intermediate Similarity	0.7586	NPC158079
Intermediate Similarity	0.7586	NPC277804
Intermediate Similarity	0.7586	NPC115207
Intermediate Similarity	0.7586	NPC268266
Intermediate Similarity	0.7586	NPC220825
Intermediate Similarity	0.7586	NPC15543
Intermediate Similarity	0.7586	NPC7171
Intermediate Similarity	0.7584	NPC319647
Intermediate Similarity	0.7584	NPC473739
Intermediate Similarity	0.7584	NPC184613
Intermediate Similarity	0.7584	NPC260741
Intermediate Similarity	0.7584	NPC70682
Intermediate Similarity	0.7584	NPC25966
Intermediate Similarity	0.7584	NPC232164
Intermediate Similarity	0.7584	NPC471183
Intermediate Similarity	0.7584	NPC236306
Intermediate Similarity	0.7584	NPC245207
Intermediate Similarity	0.7584	NPC127218
Intermediate Similarity	0.7582	NPC179825
Intermediate Similarity	0.7582	NPC191376
Intermediate Similarity	0.7582	NPC476151
Intermediate Similarity	0.7582	NPC321505
Intermediate Similarity	0.7582	NPC233980
Intermediate Similarity	0.7576	NPC62258
Intermediate Similarity	0.7576	NPC145638
Intermediate Similarity	0.7576	NPC265211
Intermediate Similarity	0.7576	NPC290566
Intermediate Similarity	0.7576	NPC55617
Intermediate Similarity	0.7576	NPC306045
Intermediate Similarity	0.7571	NPC471794
Intermediate Similarity	0.7569	NPC475875

Drug Structure

NPD2029 OpenBabel08211701392D 24 26 0 0 1 0 0 0 0 0999 V2000 2.5981 -2.5000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -3.4641 -0.0000 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 -1.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 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 -0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 10 1 6 0 0 0 14 20 1 0 0 0 0 15 9 1 6 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002442
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122324
ChEBI
CAS Number

Drug Properties

Molecular Weight	271.12
ALogP	-1.8514
MLogP	2.78
XLogP	2.841
HDA	2
HBD	3
Rotatable Bonds	5
TPSA	75.71
RO5 Violation	0