NPASS drugs

Drug Information

Drug ID:	NPD9581
Drug Name:
Molecular Formula:	C9H12N2O6
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)O
Standard InCHI:	InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
Standard InCHIKey:	DRTQHJPVMGBUCF-XVFCMESISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9581

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	53
0.1-0.2	4527
0.2-0.3	20896
0.3-0.4	4601
0.4-0.5	677
0.5-0.6	88
0.6-0.7	9
0.7-0.8	18
0.8-0.85	6
0.85-0.9	7
0.9-0.95	5
0.95-1	3

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	NPC43246
High Similarity	1.0	NPC89051
High Similarity	0.962	NPC106780
High Similarity	0.9186	NPC17892
High Similarity	0.9186	NPC36985
High Similarity	0.9167	NPC315063
High Similarity	0.908	NPC73765
High Similarity	0.908	NPC283698
High Similarity	0.8929	NPC210456
High Similarity	0.8929	NPC163352
High Similarity	0.8837	NPC324390
High Similarity	0.8736	NPC320249
High Similarity	0.8736	NPC322594
High Similarity	0.8571	NPC71339
High Similarity	0.8571	NPC112842
Intermediate Similarity	0.8395	NPC329077
Intermediate Similarity	0.8242	NPC317639
Intermediate Similarity	0.8144	NPC329277
Intermediate Similarity	0.809	NPC171116
Intermediate Similarity	0.8068	NPC62927
Intermediate Similarity	0.8068	NPC190334
Intermediate Similarity	0.798	NPC149843
Intermediate Similarity	0.798	NPC155087
Intermediate Similarity	0.7912	NPC327344
Intermediate Similarity	0.7742	NPC318166
Intermediate Similarity	0.7742	NPC324516
Intermediate Similarity	0.7727	NPC229249
Intermediate Similarity	0.7647	NPC325902
Intermediate Similarity	0.7474	NPC280946
Intermediate Similarity	0.7474	NPC6166
Intermediate Similarity	0.7474	NPC226769
Intermediate Similarity	0.7396	NPC120887
Intermediate Similarity	0.7396	NPC90240
Intermediate Similarity	0.732	NPC328779
Intermediate Similarity	0.7204	NPC328806
Intermediate Similarity	0.7172	NPC328914
Intermediate Similarity	0.7111	NPC319753
Intermediate Similarity	0.7065	NPC325723
Intermediate Similarity	0.701	NPC329384
Remote Similarity	0.6977	NPC315806
Remote Similarity	0.693	NPC284651
Remote Similarity	0.687	NPC315058
Remote Similarity	0.6697	NPC478024
Remote Similarity	0.6695	NPC313962
Remote Similarity	0.6598	NPC109188
Remote Similarity	0.641	NPC325750
Remote Similarity	0.6087	NPC470782
Remote Similarity	0.6044	NPC126186
Remote Similarity	0.5948	NPC313813
Remote Similarity	0.5783	NPC293551
Remote Similarity	0.5652	NPC470781
Remote Similarity	0.5638	NPC192521
Remote Similarity	0.5612	NPC470783

Drug Structure

NPD9581 OpenBabel08211713452D 21 22 0 0 1 0 0 0 0 0999 V2000 1.7321 0.0000 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 -2.3554 -2.6160 0.0000 C 0 0 0 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 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 -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 -3.3500 -2.7205 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 -3.4432 -0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 0.8849 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 -3.9377 -1.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 0.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 1.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 3 1 6 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 1 0 0 0 7 8 1 0 0 0 0 7 15 1 1 0 0 0 8 11 1 6 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001491
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6029
ChEBI
CAS Number

Drug Properties

Molecular Weight	244.07
ALogP	-2.5465
MLogP	1.57
XLogP	-1.782
HDA	8
HBD	4
Rotatable Bonds	6
TPSA	122.82
RO5 Violation	0