NPASS drugs

Drug Information

Drug ID:	NPD841
Drug Name:
Molecular Formula:	C12H18N2O5
Canonical SMILES:	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C(C)C)c(nc1=O)O
Standard InCHI:	InChI=1S/C12H18N2O5/c1-6(2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)19-10/h4,6,8-10,15-16H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1
Standard InCHIKey:	PHUUXVYXSRZACJ-IVZWLZJFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD841

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	44
0.1-0.2	640
0.2-0.3	16705
0.3-0.4	11794
0.4-0.5	1529
0.5-0.6	132
0.6-0.7	20
0.7-0.8	14
0.8-0.85	4
0.85-0.9	3
0.9-0.95	5
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
High Similarity	0.939	NPC112842
High Similarity	0.939	NPC71339
High Similarity	0.907	NPC171116
High Similarity	0.9059	NPC210456
High Similarity	0.9059	NPC163352
High Similarity	0.8667	NPC318166
High Similarity	0.8667	NPC324516
High Similarity	0.8652	NPC327344
Intermediate Similarity	0.8372	NPC106780
Intermediate Similarity	0.8214	NPC325902
Intermediate Similarity	0.809	NPC43246
Intermediate Similarity	0.809	NPC89051
Intermediate Similarity	0.7742	NPC324390
Intermediate Similarity	0.766	NPC322594
Intermediate Similarity	0.766	NPC320249
Intermediate Similarity	0.7582	NPC325723
Intermediate Similarity	0.75	NPC36985
Intermediate Similarity	0.75	NPC17892
Intermediate Similarity	0.7471	NPC329077
Intermediate Similarity	0.7447	NPC315063
Intermediate Similarity	0.7423	NPC317639
Intermediate Similarity	0.7423	NPC283698
Intermediate Similarity	0.7423	NPC73765
Intermediate Similarity	0.734	NPC328806
Intermediate Similarity	0.713	NPC478024
Intermediate Similarity	0.7065	NPC319753
Remote Similarity	0.6887	NPC329277
Remote Similarity	0.6759	NPC155087
Remote Similarity	0.6759	NPC149843
Remote Similarity	0.6737	NPC229249
Remote Similarity	0.6531	NPC190334
Remote Similarity	0.6531	NPC62927
Remote Similarity	0.6417	NPC315058
Remote Similarity	0.6374	NPC315806
Remote Similarity	0.6311	NPC329384
Remote Similarity	0.626	NPC313962
Remote Similarity	0.625	NPC325750
Remote Similarity	0.6168	NPC328914
Remote Similarity	0.6132	NPC328779
Remote Similarity	0.6095	NPC280946
Remote Similarity	0.6095	NPC6166
Remote Similarity	0.6095	NPC226769
Remote Similarity	0.6078	NPC109188
Remote Similarity	0.6042	NPC316123
Remote Similarity	0.6038	NPC90240
Remote Similarity	0.6038	NPC120887
Remote Similarity	0.5935	NPC284651
Remote Similarity	0.5758	NPC470783
Remote Similarity	0.5714	NPC312315
Remote Similarity	0.5641	NPC251122

Drug Structure

NPD841 OpenBabel08201723412D 22 23 0 0 1 0 0 0 0 0999 V2000 -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 1.7796 -0.0933 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 2.3554 -2.6160 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 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 1.5000 0.0000 N 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 1.7677 -3.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.7319 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -4.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 6 0 0 0 9 5 1 1 0 0 0 9 19 1 0 0 0 0 10 3 1 1 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001483
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	512735
ChEBI
CAS Number

Drug Properties

Molecular Weight	270.12
ALogP	-1.8398
MLogP	2.01
XLogP	-0.032
HDA	7
HBD	3
Rotatable Bonds	8
TPSA	102.59
RO5 Violation	0