NPASS drugs

Drug Information

Drug ID:	NPD5926
Drug Name:	Octocrylene
Molecular Formula:	C24H27NO2
Canonical SMILES:	CCCCC(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC
Standard InCHI:	InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
Standard InCHIKey:	FMJSMJQBSVNSBF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5926

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	76
0.1-0.2	721
0.2-0.3	1893
0.3-0.4	5885
0.4-0.5	12485
0.5-0.6	8617
0.6-0.7	1101
0.7-0.8	106
0.8-0.85	6
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	0.8421	NPC213156
Intermediate Similarity	0.8421	NPC240108
Intermediate Similarity	0.8261	NPC243289
Intermediate Similarity	0.8261	NPC208183
Intermediate Similarity	0.8085	NPC475710
Intermediate Similarity	0.8043	NPC303245
Intermediate Similarity	0.798	NPC23453
Intermediate Similarity	0.7959	NPC119631
Intermediate Similarity	0.7921	NPC270654
Intermediate Similarity	0.7917	NPC96625
Intermediate Similarity	0.7895	NPC53299
Intermediate Similarity	0.7826	NPC167577
Intermediate Similarity	0.7826	NPC78517
Intermediate Similarity	0.7766	NPC103387
Intermediate Similarity	0.7755	NPC220893
Intermediate Similarity	0.7755	NPC173443
Intermediate Similarity	0.7717	NPC176228
Intermediate Similarity	0.7692	NPC175393
Intermediate Similarity	0.7685	NPC182549
Intermediate Similarity	0.7685	NPC114741
Intermediate Similarity	0.7684	NPC270507
Intermediate Similarity	0.7664	NPC477251
Intermediate Similarity	0.766	NPC89950
Intermediate Similarity	0.7609	NPC287790
Intermediate Similarity	0.7609	NPC3672
Intermediate Similarity	0.7579	NPC99240
Intermediate Similarity	0.7579	NPC323103
Intermediate Similarity	0.7576	NPC9822
Intermediate Similarity	0.7553	NPC121800
Intermediate Similarity	0.7551	NPC89377
Intermediate Similarity	0.7551	NPC169050
Intermediate Similarity	0.7551	NPC286608
Intermediate Similarity	0.7545	NPC323007
Intermediate Similarity	0.7526	NPC58616
Intermediate Similarity	0.7525	NPC77273
Intermediate Similarity	0.7524	NPC42211
Intermediate Similarity	0.75	NPC308619
Intermediate Similarity	0.75	NPC324835
Intermediate Similarity	0.75	NPC127491
Intermediate Similarity	0.7475	NPC304760
Intermediate Similarity	0.7455	NPC273837
Intermediate Similarity	0.7447	NPC170484
Intermediate Similarity	0.7429	NPC118343
Intermediate Similarity	0.7429	NPC146351
Intermediate Similarity	0.7411	NPC128368
Intermediate Similarity	0.7407	NPC269457
Intermediate Similarity	0.7333	NPC225060
Intermediate Similarity	0.7333	NPC78701
Intermediate Similarity	0.7333	NPC35448
Intermediate Similarity	0.7327	NPC185501
Intermediate Similarity	0.7292	NPC71795
Intermediate Similarity	0.7264	NPC98911
Intermediate Similarity	0.7264	NPC472318
Intermediate Similarity	0.7238	NPC276775
Intermediate Similarity	0.7238	NPC92754
Intermediate Similarity	0.7238	NPC249912
Intermediate Similarity	0.7228	NPC231591
Intermediate Similarity	0.7222	NPC301943
Intermediate Similarity	0.7222	NPC474365
Intermediate Similarity	0.7222	NPC234305
Intermediate Similarity	0.7207	NPC281604
Intermediate Similarity	0.7207	NPC469636
Intermediate Similarity	0.7196	NPC316797
Intermediate Similarity	0.7182	NPC472315
Intermediate Similarity	0.7182	NPC472316
Intermediate Similarity	0.7182	NPC474376
Intermediate Similarity	0.7182	NPC475203
Intermediate Similarity	0.7182	NPC136962
Intermediate Similarity	0.7172	NPC294134
Intermediate Similarity	0.717	NPC179411
Intermediate Similarity	0.717	NPC154517
Intermediate Similarity	0.7168	NPC474689
Intermediate Similarity	0.7168	NPC82899
Intermediate Similarity	0.7168	NPC270699
Intermediate Similarity	0.7168	NPC234376
Intermediate Similarity	0.7157	NPC84288
Intermediate Similarity	0.7157	NPC26224
Intermediate Similarity	0.7156	NPC269644
Intermediate Similarity	0.7156	NPC85977
Intermediate Similarity	0.7143	NPC214067
Intermediate Similarity	0.7143	NPC196246
Intermediate Similarity	0.7117	NPC260952
Intermediate Similarity	0.7117	NPC47536
Intermediate Similarity	0.7117	NPC20485
Intermediate Similarity	0.7113	NPC165212
Intermediate Similarity	0.7105	NPC265002
Intermediate Similarity	0.7103	NPC325497
Intermediate Similarity	0.7103	NPC80115
Intermediate Similarity	0.7094	NPC152812
Intermediate Similarity	0.7087	NPC475059
Intermediate Similarity	0.7087	NPC475023
Intermediate Similarity	0.708	NPC1082
Intermediate Similarity	0.708	NPC305912
Intermediate Similarity	0.708	NPC183700
Intermediate Similarity	0.7075	NPC226041
Intermediate Similarity	0.7054	NPC40178
Intermediate Similarity	0.7054	NPC10251
Intermediate Similarity	0.7054	NPC17417
Intermediate Similarity	0.7048	NPC5472
Intermediate Similarity	0.7048	NPC130398
Intermediate Similarity	0.7037	NPC70624
Intermediate Similarity	0.7034	NPC64340
Intermediate Similarity	0.7027	NPC51174
Intermediate Similarity	0.7027	NPC326447
Intermediate Similarity	0.7019	NPC475057
Intermediate Similarity	0.7018	NPC79496
Intermediate Similarity	0.7009	NPC470820
Intermediate Similarity	0.7009	NPC135951
Intermediate Similarity	0.7	NPC280616
Intermediate Similarity	0.7	NPC242913
Intermediate Similarity	0.7	NPC171831
Intermediate Similarity	0.7	NPC99482
Remote Similarity	0.6991	NPC251854
Remote Similarity	0.6991	NPC93084
Remote Similarity	0.6983	NPC210092
Remote Similarity	0.6981	NPC30361
Remote Similarity	0.697	NPC288903
Remote Similarity	0.697	NPC44830
Remote Similarity	0.6964	NPC56493
Remote Similarity	0.6964	NPC156648
Remote Similarity	0.6949	NPC84129
Remote Similarity	0.6944	NPC221825
Remote Similarity	0.693	NPC474157
Remote Similarity	0.693	NPC210089
Remote Similarity	0.693	NPC477247
Remote Similarity	0.6923	NPC473507
Remote Similarity	0.6923	NPC472319
Remote Similarity	0.6917	NPC243059
Remote Similarity	0.6917	NPC473243
Remote Similarity	0.6917	NPC280827
Remote Similarity	0.6916	NPC325499
Remote Similarity	0.6916	NPC289201
Remote Similarity	0.6903	NPC206341
Remote Similarity	0.6903	NPC265407
Remote Similarity	0.6903	NPC83628
Remote Similarity	0.69	NPC95429
Remote Similarity	0.6897	NPC153053
Remote Similarity	0.6897	NPC307651
Remote Similarity	0.6891	NPC89324
Remote Similarity	0.6887	NPC206764
Remote Similarity	0.6875	NPC179726
Remote Similarity	0.6875	NPC119271
Remote Similarity	0.6875	NPC37115
Remote Similarity	0.687	NPC139946
Remote Similarity	0.687	NPC477250
Remote Similarity	0.687	NPC158282
Remote Similarity	0.6869	NPC475199
Remote Similarity	0.6869	NPC121478
Remote Similarity	0.6869	NPC73637
Remote Similarity	0.6869	NPC283012
Remote Similarity	0.6847	NPC472221
Remote Similarity	0.6847	NPC472222
Remote Similarity	0.6842	NPC206800
Remote Similarity	0.6842	NPC174099
Remote Similarity	0.6842	NPC32203
Remote Similarity	0.6838	NPC473869
Remote Similarity	0.6837	NPC184030
Remote Similarity	0.6837	NPC164449
Remote Similarity	0.6833	NPC470814
Remote Similarity	0.6832	NPC123476
Remote Similarity	0.6818	NPC188895
Remote Similarity	0.6814	NPC21929
Remote Similarity	0.6814	NPC472314
Remote Similarity	0.6814	NPC475465
Remote Similarity	0.6814	NPC157473
Remote Similarity	0.6814	NPC277788
Remote Similarity	0.6814	NPC151530
Remote Similarity	0.681	NPC273814
Remote Similarity	0.6807	NPC45794
Remote Similarity	0.6804	NPC50192
Remote Similarity	0.6803	NPC473749
Remote Similarity	0.6792	NPC261181
Remote Similarity	0.6789	NPC7435
Remote Similarity	0.6789	NPC203925
Remote Similarity	0.6786	NPC209632
Remote Similarity	0.6783	NPC476003
Remote Similarity	0.6783	NPC63345
Remote Similarity	0.6783	NPC167504
Remote Similarity	0.6783	NPC133308
Remote Similarity	0.678	NPC476476
Remote Similarity	0.6777	NPC474223
Remote Similarity	0.6777	NPC475804
Remote Similarity	0.6777	NPC475827
Remote Similarity	0.6777	NPC474222
Remote Similarity	0.6762	NPC187725
Remote Similarity	0.6762	NPC141607
Remote Similarity	0.6759	NPC251579
Remote Similarity	0.6759	NPC133135
Remote Similarity	0.6759	NPC103048
Remote Similarity	0.6757	NPC89886
Remote Similarity	0.6757	NPC60679
Remote Similarity	0.6757	NPC91820
Remote Similarity	0.6757	NPC304638
Remote Similarity	0.6757	NPC82426
Remote Similarity	0.6757	NPC179686
Remote Similarity	0.6757	NPC329556
Remote Similarity	0.6754	NPC474364
Remote Similarity	0.6754	NPC184633
Remote Similarity	0.6754	NPC469511
Remote Similarity	0.675	NPC254233

Drug Structure

NPD5926 OpenBabel08211708292D 27 28 0 0 1 0 0 0 0 0999 V2000 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 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 -1.7321 1.0000 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 2.5981 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 -5.0000 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 1.7321 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 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 3 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 0.0000 -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 -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 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 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 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 19 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 25 3 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	361.20
ALogP	-0.7801
MLogP	3.77
XLogP	10.45
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	50.09
RO5 Violation	1