NPASS drugs

Drug Information

Drug ID:	NPD3709
Drug Name:
Molecular Formula:	C19H31NO2
Canonical SMILES:	CCCCCCCCCCC/C(=C/1C=C(C)C=CC1=O)/NO
Standard InCHI:	InChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-18(20-22)17-15-16(2)13-14-19(17)21/h13-15,20,22H,3-12H2,1-2H3/b18-17-
Standard InCHIKey:	XKEZLUDNLBSDJN-ZCXUNETKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3709

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	35
0.1-0.2	611
0.2-0.3	15325
0.3-0.4	11121
0.4-0.5	3370
0.5-0.6	420
0.6-0.7	8
0.7-0.8	0
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
Remote Similarity	0.6508	NPC191337
Remote Similarity	0.6364	NPC15325
Remote Similarity	0.6349	NPC477686
Remote Similarity	0.6119	NPC118788
Remote Similarity	0.6087	NPC37644
Remote Similarity	0.6087	NPC295777
Remote Similarity	0.6087	NPC69898
Remote Similarity	0.6044	NPC236322
Remote Similarity	0.5976	NPC281154
Remote Similarity	0.5968	NPC111474
Remote Similarity	0.5921	NPC4638
Remote Similarity	0.5921	NPC150162
Remote Similarity	0.5909	NPC262558
Remote Similarity	0.5909	NPC8610
Remote Similarity	0.5909	NPC100380
Remote Similarity	0.5882	NPC228776
Remote Similarity	0.5882	NPC314854
Remote Similarity	0.5882	NPC313911
Remote Similarity	0.5846	NPC267514
Remote Similarity	0.5846	NPC25771
Remote Similarity	0.5846	NPC145755
Remote Similarity	0.5833	NPC472788
Remote Similarity	0.5833	NPC325977
Remote Similarity	0.5806	NPC217923
Remote Similarity	0.5797	NPC477458
Remote Similarity	0.5789	NPC477830
Remote Similarity	0.5789	NPC477707
Remote Similarity	0.5775	NPC322461
Remote Similarity	0.5765	NPC28529
Remote Similarity	0.5758	NPC166788
Remote Similarity	0.5753	NPC281986
Remote Similarity	0.5753	NPC22019
Remote Similarity	0.5753	NPC281230
Remote Similarity	0.5753	NPC208749
Remote Similarity	0.5753	NPC192843
Remote Similarity	0.5753	NPC283502
Remote Similarity	0.5753	NPC321568
Remote Similarity	0.5735	NPC145311
Remote Similarity	0.5733	NPC122521
Remote Similarity	0.5733	NPC251042
Remote Similarity	0.5733	NPC174447
Remote Similarity	0.5714	NPC206660
Remote Similarity	0.5698	NPC472194
Remote Similarity	0.5698	NPC157173
Remote Similarity	0.5696	NPC254886
Remote Similarity	0.5696	NPC470442
Remote Similarity	0.5692	NPC292463
Remote Similarity	0.5692	NPC216921
Remote Similarity	0.5692	NPC301972
Remote Similarity	0.5684	NPC116930
Remote Similarity	0.5679	NPC133700
Remote Similarity	0.5676	NPC311852
Remote Similarity	0.5658	NPC326645
Remote Similarity	0.5658	NPC317177
Remote Similarity	0.5658	NPC317025
Remote Similarity	0.5658	NPC40082
Remote Similarity	0.5658	NPC329416
Remote Similarity	0.5657	NPC34193
Remote Similarity	0.5652	NPC32351
Remote Similarity	0.5652	NPC474391
Remote Similarity	0.5652	NPC163984
Remote Similarity	0.5652	NPC58970
Remote Similarity	0.5652	NPC20934
Remote Similarity	0.5652	NPC288381
Remote Similarity	0.5652	NPC176819
Remote Similarity	0.5641	NPC251118
Remote Similarity	0.5634	NPC45283
Remote Similarity	0.5634	NPC14002
Remote Similarity	0.5634	NPC23117
Remote Similarity	0.5634	NPC296311
Remote Similarity	0.5625	NPC96272
Remote Similarity	0.5616	NPC473733
Remote Similarity	0.561	NPC320669
Remote Similarity	0.561	NPC318814
Remote Similarity	0.5604	NPC472136
Remote Similarity	0.5604	NPC476141
Remote Similarity	0.5604	NPC472161

Drug Structure

NPD3709 OpenBabel08211703112D 24 24 0 0 0 0 0 0 0 0999 V2000 -6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 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 -2.5981 -2.5000 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 -1.0000 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 -0.8660 1.5000 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 -0.8660 0.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003417
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5487180
ChEBI
CAS Number

Drug Properties

Molecular Weight	305.24
ALogP	-2.3289
MLogP	3.22
XLogP	6.616
HDA	1
HBD	2
Rotatable Bonds	14
TPSA	49.33
RO5 Violation	2