NPASS drugs

Drug Information

Drug ID:	NPD4207
Drug Name:	E-5110
Molecular Formula:	C20H29NO3
Canonical SMILES:	CON1CC/C(=Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/C1=O
Standard InCHI:	InChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-21(24-7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10+
Standard InCHIKey:	NJTQENWDJVHUOX-GXDHUFHOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4207

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	102
0.1-0.2	832
0.2-0.3	2392
0.3-0.4	8237
0.4-0.5	6458
0.5-0.6	10984
0.6-0.7	1840
0.7-0.8	45
0.8-0.85	0
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	0.7852	NPC17374
Intermediate Similarity	0.768	NPC470039
Intermediate Similarity	0.763	NPC171372
Intermediate Similarity	0.7552	NPC150712
Intermediate Similarity	0.7537	NPC268348
Intermediate Similarity	0.7518	NPC218323
Intermediate Similarity	0.744	NPC243677
Intermediate Similarity	0.7424	NPC174087
Intermediate Similarity	0.7394	NPC473360
Intermediate Similarity	0.7357	NPC120251
Intermediate Similarity	0.7355	NPC144682
Intermediate Similarity	0.7302	NPC303141
Intermediate Similarity	0.726	NPC251439
Intermediate Similarity	0.7258	NPC225506
Intermediate Similarity	0.7222	NPC109580
Intermediate Similarity	0.7209	NPC471954
Intermediate Similarity	0.7209	NPC75272
Intermediate Similarity	0.72	NPC472585
Intermediate Similarity	0.719	NPC256689
Intermediate Similarity	0.719	NPC123011
Intermediate Similarity	0.7188	NPC228737
Intermediate Similarity	0.7177	NPC252821
Intermediate Similarity	0.7177	NPC122005
Intermediate Similarity	0.7176	NPC228988
Intermediate Similarity	0.7165	NPC99557
Intermediate Similarity	0.7165	NPC219286
Intermediate Similarity	0.7163	NPC283079
Intermediate Similarity	0.7143	NPC476353
Intermediate Similarity	0.7143	NPC305717
Intermediate Similarity	0.7143	NPC470202
Intermediate Similarity	0.7132	NPC68260
Intermediate Similarity	0.7132	NPC279887
Intermediate Similarity	0.7131	NPC289769
Intermediate Similarity	0.7121	NPC242136
Intermediate Similarity	0.7114	NPC297322
Intermediate Similarity	0.709	NPC83718
Intermediate Similarity	0.7077	NPC282855
Intermediate Similarity	0.7077	NPC26013
Intermediate Similarity	0.7075	NPC231572
Intermediate Similarity	0.7063	NPC257390
Intermediate Similarity	0.7055	NPC106606
Intermediate Similarity	0.704	NPC128723
Intermediate Similarity	0.7029	NPC154696
Intermediate Similarity	0.7023	NPC208229
Intermediate Similarity	0.7023	NPC222905
Remote Similarity	0.6992	NPC28784
Remote Similarity	0.6992	NPC296144
Remote Similarity	0.6985	NPC273282
Remote Similarity	0.6985	NPC161943
Remote Similarity	0.6985	NPC474890
Remote Similarity	0.6984	NPC289381
Remote Similarity	0.6984	NPC155847
Remote Similarity	0.696	NPC77492
Remote Similarity	0.6954	NPC125852
Remote Similarity	0.6946	NPC99723
Remote Similarity	0.6942	NPC70436
Remote Similarity	0.694	NPC114918
Remote Similarity	0.694	NPC474050
Remote Similarity	0.694	NPC473931
Remote Similarity	0.694	NPC474114
Remote Similarity	0.6939	NPC242159
Remote Similarity	0.6939	NPC313694
Remote Similarity	0.6935	NPC8392
Remote Similarity	0.6934	NPC473767
Remote Similarity	0.6929	NPC174991
Remote Similarity	0.6923	NPC3009
Remote Similarity	0.6917	NPC286222
Remote Similarity	0.6917	NPC228425
Remote Similarity	0.6901	NPC71610
Remote Similarity	0.6901	NPC254492
Remote Similarity	0.6899	NPC138942
Remote Similarity	0.6894	NPC474149
Remote Similarity	0.6892	NPC95366
Remote Similarity	0.6892	NPC248505
Remote Similarity	0.6875	NPC269212
Remote Similarity	0.6875	NPC168829
Remote Similarity	0.6857	NPC121168
Remote Similarity	0.6857	NPC11250
Remote Similarity	0.6857	NPC475192
Remote Similarity	0.6855	NPC27323
Remote Similarity	0.6855	NPC316301
Remote Similarity	0.6855	NPC152415
Remote Similarity	0.6853	NPC8305
Remote Similarity	0.6853	NPC78364
Remote Similarity	0.6853	NPC176130
Remote Similarity	0.6853	NPC84672
Remote Similarity	0.6853	NPC69424
Remote Similarity	0.6853	NPC72667
Remote Similarity	0.6853	NPC268763
Remote Similarity	0.6853	NPC66177
Remote Similarity	0.685	NPC211885
Remote Similarity	0.6849	NPC132308
Remote Similarity	0.6849	NPC266425
Remote Similarity	0.6846	NPC69332
Remote Similarity	0.6846	NPC231705
Remote Similarity	0.6846	NPC29989
Remote Similarity	0.6846	NPC476989
Remote Similarity	0.6846	NPC95178
Remote Similarity	0.6842	NPC16188
Remote Similarity	0.6842	NPC139946
Remote Similarity	0.6835	NPC32322
Remote Similarity	0.6835	NPC216216
Remote Similarity	0.6835	NPC164852
Remote Similarity	0.6835	NPC131868
Remote Similarity	0.6835	NPC241001
Remote Similarity	0.6835	NPC259703
Remote Similarity	0.6829	NPC204210
Remote Similarity	0.6829	NPC306074
Remote Similarity	0.6824	NPC236795
Remote Similarity	0.6824	NPC145446
Remote Similarity	0.6824	NPC137172
Remote Similarity	0.6822	NPC288411
Remote Similarity	0.6818	NPC258056
Remote Similarity	0.6818	NPC98392
Remote Similarity	0.6818	NPC95172
Remote Similarity	0.6818	NPC88141
Remote Similarity	0.6809	NPC471187
Remote Similarity	0.6806	NPC193203
Remote Similarity	0.6806	NPC229894
Remote Similarity	0.68	NPC222146
Remote Similarity	0.6794	NPC142297
Remote Similarity	0.6791	NPC199462
Remote Similarity	0.6786	NPC253627
Remote Similarity	0.6786	NPC249340
Remote Similarity	0.6786	NPC251259
Remote Similarity	0.6786	NPC474862
Remote Similarity	0.6786	NPC295034
Remote Similarity	0.6786	NPC162935
Remote Similarity	0.6781	NPC328070
Remote Similarity	0.6781	NPC471851
Remote Similarity	0.6774	NPC181709
Remote Similarity	0.6772	NPC92730
Remote Similarity	0.6767	NPC13482
Remote Similarity	0.6765	NPC192948
Remote Similarity	0.6765	NPC35797
Remote Similarity	0.6765	NPC23402
Remote Similarity	0.6763	NPC478121
Remote Similarity	0.6761	NPC181334
Remote Similarity	0.6759	NPC171460
Remote Similarity	0.6759	NPC117899
Remote Similarity	0.6757	NPC96406
Remote Similarity	0.6753	NPC2672
Remote Similarity	0.6753	NPC476444
Remote Similarity	0.6746	NPC283711
Remote Similarity	0.6744	NPC68269
Remote Similarity	0.6744	NPC178902
Remote Similarity	0.6744	NPC135784
Remote Similarity	0.6742	NPC317305
Remote Similarity	0.6742	NPC262365
Remote Similarity	0.6739	NPC184527
Remote Similarity	0.6738	NPC176208
Remote Similarity	0.6738	NPC282577
Remote Similarity	0.6738	NPC67300
Remote Similarity	0.6736	NPC81092
Remote Similarity	0.6736	NPC103605
Remote Similarity	0.6731	NPC262166
Remote Similarity	0.6728	NPC469479
Remote Similarity	0.6718	NPC70843
Remote Similarity	0.6718	NPC271274
Remote Similarity	0.6716	NPC470355
Remote Similarity	0.6716	NPC260323
Remote Similarity	0.6716	NPC176279
Remote Similarity	0.6716	NPC228609
Remote Similarity	0.6715	NPC325646
Remote Similarity	0.6715	NPC38893
Remote Similarity	0.6715	NPC477137
Remote Similarity	0.6715	NPC308311
Remote Similarity	0.6715	NPC28951
Remote Similarity	0.6714	NPC56634
Remote Similarity	0.6714	NPC474175
Remote Similarity	0.6714	NPC190971
Remote Similarity	0.6713	NPC137750
Remote Similarity	0.6713	NPC137416
Remote Similarity	0.6712	NPC108129
Remote Similarity	0.6711	NPC307682
Remote Similarity	0.671	NPC473491
Remote Similarity	0.6694	NPC155908
Remote Similarity	0.6694	NPC270547
Remote Similarity	0.6693	NPC201967
Remote Similarity	0.6693	NPC225464
Remote Similarity	0.6693	NPC260000
Remote Similarity	0.6692	NPC261573
Remote Similarity	0.6692	NPC120693
Remote Similarity	0.6692	NPC8931
Remote Similarity	0.6691	NPC285350
Remote Similarity	0.6691	NPC258366
Remote Similarity	0.6691	NPC79933
Remote Similarity	0.6691	NPC476020
Remote Similarity	0.6691	NPC268160
Remote Similarity	0.6691	NPC31296
Remote Similarity	0.6691	NPC182240
Remote Similarity	0.6691	NPC197513
Remote Similarity	0.6691	NPC473974
Remote Similarity	0.669	NPC307020
Remote Similarity	0.669	NPC198014
Remote Similarity	0.669	NPC124802
Remote Similarity	0.6689	NPC474787
Remote Similarity	0.6689	NPC118099
Remote Similarity	0.6689	NPC159150
Remote Similarity	0.6689	NPC103947

Drug Structure

NPD4207 OpenBabel08211704332D 25 26 0 0 0 0 0 0 0 0999 V2000 -5.0468 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 3.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4128 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 2.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000184
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	331.21
ALogP	2.5049
MLogP	3.22
XLogP	5.118
HDA	1
HBD	1
Rotatable Bonds	12
TPSA	49.77
RO5 Violation	1