NPASS drugs

Drug Information

Drug ID:	NPD3212
Drug Name:
Molecular Formula:	C18H38NO5P
Canonical SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
Standard InCHI:	InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
Standard InCHIKey:	DUYSYHSSBDVJSM-KRWOKUGFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3212

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	33
0.1-0.2	499
0.2-0.3	15307
0.3-0.4	11253
0.4-0.5	3210
0.5-0.6	482
0.6-0.7	87
0.7-0.8	17
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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	1.0	NPC324638
High Similarity	0.8923	NPC55068
Intermediate Similarity	0.7722	NPC82799
Intermediate Similarity	0.75	NPC113224
Intermediate Similarity	0.7432	NPC127145
Intermediate Similarity	0.7432	NPC475930
Intermediate Similarity	0.7429	NPC47333
Intermediate Similarity	0.7333	NPC474674
Intermediate Similarity	0.72	NPC474675
Intermediate Similarity	0.72	NPC137620
Intermediate Similarity	0.72	NPC291196
Intermediate Similarity	0.72	NPC103712
Intermediate Similarity	0.7179	NPC212008
Intermediate Similarity	0.7179	NPC62293
Intermediate Similarity	0.7179	NPC140327
Intermediate Similarity	0.7179	NPC51055
Intermediate Similarity	0.7143	NPC319131
Intermediate Similarity	0.7143	NPC305223
Intermediate Similarity	0.7051	NPC288086
Remote Similarity	0.6962	NPC3094
Remote Similarity	0.6857	NPC302569
Remote Similarity	0.6857	NPC168308
Remote Similarity	0.6747	NPC207657
Remote Similarity	0.6712	NPC29468
Remote Similarity	0.6667	NPC477525
Remote Similarity	0.6575	NPC130807
Remote Similarity	0.6548	NPC79367
Remote Similarity	0.65	NPC314678
Remote Similarity	0.6471	NPC473672
Remote Similarity	0.6471	NPC151782
Remote Similarity	0.6471	NPC474495
Remote Similarity	0.64	NPC471023
Remote Similarity	0.6341	NPC264417
Remote Similarity	0.6341	NPC217095
Remote Similarity	0.6324	NPC72699
Remote Similarity	0.6322	NPC196102
Remote Similarity	0.6322	NPC178758
Remote Similarity	0.631	NPC475363
Remote Similarity	0.631	NPC473971
Remote Similarity	0.631	NPC473972
Remote Similarity	0.6296	NPC26932
Remote Similarity	0.6286	NPC474496
Remote Similarity	0.6232	NPC59408
Remote Similarity	0.6232	NPC71053
Remote Similarity	0.6232	NPC55383
Remote Similarity	0.622	NPC473588
Remote Similarity	0.622	NPC78562
Remote Similarity	0.6216	NPC325550
Remote Similarity	0.6216	NPC326524
Remote Similarity	0.6216	NPC329003
Remote Similarity	0.6197	NPC49059
Remote Similarity	0.6197	NPC256209
Remote Similarity	0.6197	NPC473532
Remote Similarity	0.619	NPC325936
Remote Similarity	0.6176	NPC248884
Remote Similarity	0.6176	NPC31194
Remote Similarity	0.6176	NPC85079
Remote Similarity	0.6176	NPC153538
Remote Similarity	0.6164	NPC470970
Remote Similarity	0.6154	NPC315141
Remote Similarity	0.6154	NPC129995
Remote Similarity	0.6143	NPC123814
Remote Similarity	0.6111	NPC473735
Remote Similarity	0.6111	NPC473896
Remote Similarity	0.6111	NPC477725
Remote Similarity	0.6111	NPC473721
Remote Similarity	0.6111	NPC242930
Remote Similarity	0.6111	NPC473910
Remote Similarity	0.6111	NPC475353
Remote Similarity	0.6111	NPC473725
Remote Similarity	0.6111	NPC477726
Remote Similarity	0.6087	NPC471281
Remote Similarity	0.6087	NPC474642
Remote Similarity	0.6087	NPC199286
Remote Similarity	0.6087	NPC477727
Remote Similarity	0.6087	NPC473913
Remote Similarity	0.6087	NPC249670
Remote Similarity	0.6081	NPC321030
Remote Similarity	0.6081	NPC181872
Remote Similarity	0.6076	NPC470663
Remote Similarity	0.6047	NPC314762
Remote Similarity	0.6029	NPC318549
Remote Similarity	0.6027	NPC471960
Remote Similarity	0.6027	NPC473847
Remote Similarity	0.6027	NPC475384
Remote Similarity	0.6027	NPC161838
Remote Similarity	0.6027	NPC477661
Remote Similarity	0.6027	NPC470967
Remote Similarity	0.6027	NPC470968
Remote Similarity	0.6027	NPC470966
Remote Similarity	0.6027	NPC470969
Remote Similarity	0.6	NPC165447
Remote Similarity	0.6	NPC170776
Remote Similarity	0.6	NPC256656
Remote Similarity	0.6	NPC294278
Remote Similarity	0.6	NPC89824
Remote Similarity	0.6	NPC76198
Remote Similarity	0.6	NPC9273
Remote Similarity	0.6	NPC477723
Remote Similarity	0.6	NPC475477
Remote Similarity	0.6	NPC312826
Remote Similarity	0.6	NPC224148
Remote Similarity	0.6	NPC197272
Remote Similarity	0.6	NPC329608
Remote Similarity	0.6	NPC93639
Remote Similarity	0.6	NPC471959
Remote Similarity	0.5972	NPC110732
Remote Similarity	0.597	NPC160628
Remote Similarity	0.5942	NPC125122
Remote Similarity	0.5942	NPC471276
Remote Similarity	0.5942	NPC471280
Remote Similarity	0.5942	NPC471275
Remote Similarity	0.5926	NPC471022
Remote Similarity	0.5926	NPC45060
Remote Similarity	0.5926	NPC280065
Remote Similarity	0.5915	NPC474322
Remote Similarity	0.5897	NPC235311
Remote Similarity	0.5897	NPC253468
Remote Similarity	0.5882	NPC124183
Remote Similarity	0.5882	NPC19834
Remote Similarity	0.5882	NPC55063
Remote Similarity	0.5882	NPC35141
Remote Similarity	0.5857	NPC328784
Remote Similarity	0.5857	NPC474460
Remote Similarity	0.5857	NPC291437
Remote Similarity	0.5854	NPC315199
Remote Similarity	0.5854	NPC97614
Remote Similarity	0.5851	NPC209047
Remote Similarity	0.5851	NPC43074
Remote Similarity	0.5851	NPC74672
Remote Similarity	0.5851	NPC242503
Remote Similarity	0.5851	NPC139782
Remote Similarity	0.5844	NPC51166
Remote Similarity	0.5844	NPC475984
Remote Similarity	0.5843	NPC474312
Remote Similarity	0.5811	NPC8979
Remote Similarity	0.5802	NPC23721
Remote Similarity	0.5802	NPC249713
Remote Similarity	0.5789	NPC263545
Remote Similarity	0.5789	NPC150505
Remote Similarity	0.5789	NPC74617
Remote Similarity	0.5789	NPC186840
Remote Similarity	0.5789	NPC475125
Remote Similarity	0.5789	NPC473950
Remote Similarity	0.5789	NPC282705
Remote Similarity	0.5789	NPC182632
Remote Similarity	0.5789	NPC473604
Remote Similarity	0.5789	NPC473581
Remote Similarity	0.5789	NPC111567
Remote Similarity	0.5789	NPC15851
Remote Similarity	0.5789	NPC475931
Remote Similarity	0.5789	NPC122239
Remote Similarity	0.5789	NPC309898
Remote Similarity	0.5778	NPC228638
Remote Similarity	0.5775	NPC129263
Remote Similarity	0.5775	NPC261571
Remote Similarity	0.5769	NPC477106
Remote Similarity	0.5769	NPC470965
Remote Similarity	0.5769	NPC29697
Remote Similarity	0.5753	NPC48058
Remote Similarity	0.5747	NPC474833
Remote Similarity	0.5735	NPC76976
Remote Similarity	0.5735	NPC269074
Remote Similarity	0.5735	NPC140501
Remote Similarity	0.5735	NPC221379
Remote Similarity	0.5733	NPC48968
Remote Similarity	0.5733	NPC594
Remote Similarity	0.5733	NPC193975
Remote Similarity	0.5732	NPC470436
Remote Similarity	0.5714	NPC477199
Remote Similarity	0.5714	NPC302310
Remote Similarity	0.5714	NPC327112
Remote Similarity	0.5694	NPC188341
Remote Similarity	0.5694	NPC142092
Remote Similarity	0.5694	NPC49494
Remote Similarity	0.5694	NPC35756
Remote Similarity	0.5684	NPC319021
Remote Similarity	0.5679	NPC26500
Remote Similarity	0.5679	NPC99619
Remote Similarity	0.5676	NPC474644
Remote Similarity	0.5676	NPC146551
Remote Similarity	0.5676	NPC329686
Remote Similarity	0.5676	NPC470963
Remote Similarity	0.5676	NPC317899
Remote Similarity	0.5676	NPC474513
Remote Similarity	0.5672	NPC116934
Remote Similarity	0.567	NPC54961
Remote Similarity	0.567	NPC282088
Remote Similarity	0.567	NPC17290
Remote Similarity	0.567	NPC157353
Remote Similarity	0.567	NPC256570
Remote Similarity	0.567	NPC156782
Remote Similarity	0.567	NPC158445
Remote Similarity	0.567	NPC192066
Remote Similarity	0.567	NPC35269
Remote Similarity	0.567	NPC70323
Remote Similarity	0.567	NPC262312
Remote Similarity	0.567	NPC23454
Remote Similarity	0.567	NPC3568
Remote Similarity	0.5658	NPC226848

Drug Structure

NPD3212 OpenBabel08211702562D 30 29 0 0 1 0 0 0 0 0999 V2000 11.5000 -9.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 O 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 -1.0000 -0.0000 0.0000 O 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.4641 0.0000 H 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 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 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 24 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 15 1 1 0 0 0 18 20 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010688
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5283560
ChEBI
CAS Number

Drug Properties

Molecular Weight	379.25
ALogP	-4.0888
MLogP	2.67
XLogP	4.789
HDA	6
HBD	4
Rotatable Bonds	22
TPSA	122.82
RO5 Violation	1